Molecule SMILES: CC1CC1C1CNC1=O
Rotational constants A, B, C (GHz): 3.08679, 1.06655, 0.87506
Dipole moment mu (Debye): 3.568
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1363.7051
Zero-point vibrational energy (Hartree): 0.170925
Internal energy at 0 K (Hartree): -403.159629
Internal energy at 298.15 K (Hartree): -403.150408
Enthalpy at 298.15 K (Hartree): -403.149464
Free energy at 298.15 K (Hartree): -403.194448
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1933.2184320381
Atomization energy at 298.15 K (kcal/mol): -1945.2076189921
Atomization enthalpy at 298.15 K (kcal/mol): -1956.469523015
Atomization free energy at 298.15 K (kcal/mol): -1798.8191819271