Molecule SMILES: CC1CCC([NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 3.09737, 1.13814, 0.91618
Dipole moment mu (Debye): 5.4521
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1303.1724
Zero-point vibrational energy (Hartree): 0.172816
Internal energy at 0 K (Hartree): -440.338394
Internal energy at 298.15 K (Hartree): -440.329682
Enthalpy at 298.15 K (Hartree): -440.328738
Free energy at 298.15 K (Hartree): -440.37273
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1908.7192256601
Atomization energy at 298.15 K (kcal/mol): -1921.0271871861
Atomization enthalpy at 298.15 K (kcal/mol): -1932.289091209
Atomization free energy at 298.15 K (kcal/mol): -1773.76086503