Molecule SMILES: CC1CC2(C)NC1C2=O
Rotational constants A, B, C (GHz): 2.46305, 1.55828, 1.3369
Dipole moment mu (Debye): 3.337
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1081.8215
Zero-point vibrational energy (Hartree): 0.171161
Internal energy at 0 K (Hartree): -403.148614
Internal energy at 298.15 K (Hartree): -403.140022
Enthalpy at 298.15 K (Hartree): -403.139078
Free energy at 298.15 K (Hartree): -403.181404
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1926.306420403
Atomization energy at 298.15 K (kcal/mol): -1938.690310518
Atomization enthalpy at 298.15 K (kcal/mol): -1949.952214541
Atomization free energy at 298.15 K (kcal/mol): -1790.6339545311