Molecule SMILES: CC1(CCC([O-])=O)C[NH2+]1
Rotational constants A, B, C (GHz): 3.23447, 0.98481, 0.90552
Dipole moment mu (Debye): 7.0749
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1360.7066
Zero-point vibrational energy (Hartree): 0.170842
Internal energy at 0 K (Hartree): -440.309299
Internal energy at 298.15 K (Hartree): -440.300161
Enthalpy at 298.15 K (Hartree): -440.299217
Free energy at 298.15 K (Hartree): -440.343608
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -1890.4618513051
Atomization energy at 298.15 K (kcal/mol): -1902.5024939971
Atomization enthalpy at 298.15 K (kcal/mol): -1913.7643980201
Atomization free energy at 298.15 K (kcal/mol): -1755.4865479321