Molecule SMILES: [O-]C(=O)CCC1CC[NH2+]1
Rotational constants A, B, C (GHz): 3.64354, 0.94649, 0.81561
Dipole moment mu (Debye): 6.9782
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1418.2242
Zero-point vibrational energy (Hartree): 0.172248
Internal energy at 0 K (Hartree): -440.307343
Internal energy at 298.15 K (Hartree): -440.29854
Enthalpy at 298.15 K (Hartree): -440.297596
Free energy at 298.15 K (Hartree): -440.341857
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1889.2344437011
Atomization energy at 298.15 K (kcal/mol): -1901.485301908
Atomization enthalpy at 298.15 K (kcal/mol): -1912.747205931
Atomization free energy at 298.15 K (kcal/mol): -1754.387779673