Molecule SMILES: CCC1(CC1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 1.91383, 1.53393, 1.03858
Dipole moment mu (Debye): 14.3137
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1398
Electronic spatial extent r2 (Bohr^2): 1225.7795
Zero-point vibrational energy (Hartree): 0.170015
Internal energy at 0 K (Hartree): -440.234476
Internal energy at 298.15 K (Hartree): -440.224654
Enthalpy at 298.15 K (Hartree): -440.22371
Free energy at 298.15 K (Hartree): -440.26917
Heat capacity at 298.15 K (cal/mol K): 36.035
Atomization energy at 0 K (kcal/mol): -1843.5097453981
Atomization energy at 298.15 K (kcal/mol): -1855.1211719341
Atomization enthalpy at 298.15 K (kcal/mol): -1866.383075957
Atomization free energy at 298.15 K (kcal/mol): -1708.77603299