Molecule SMILES: CCC1CC1NC(C)=O
Rotational constants A, B, C (GHz): 2.70448, 0.94355, 0.82366
Dipole moment mu (Debye): 3.2715
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1535.7739
Zero-point vibrational energy (Hartree): 0.192536
Internal energy at 0 K (Hartree): -404.377468
Internal energy at 298.15 K (Hartree): -404.366815
Enthalpy at 298.15 K (Hartree): -404.365871
Free energy at 298.15 K (Hartree): -404.41444
Heat capacity at 298.15 K (cal/mol K): 37.87
Atomization energy at 0 K (kcal/mol): -2069.5717451751
Atomization energy at 298.15 K (kcal/mol): -2082.439444729
Atomization enthalpy at 298.15 K (kcal/mol): -2094.887340762
Atomization free energy at 298.15 K (kcal/mol): -1923.1525601691