Molecule SMILES: CC1CC1C1NCC1=O
Rotational constants A, B, C (GHz): 3.02626, 1.07965, 0.87502
Dipole moment mu (Debye): 2.609
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1367.5668
Zero-point vibrational energy (Hartree): 0.170107
Internal energy at 0 K (Hartree): -403.127647
Internal energy at 298.15 K (Hartree): -403.118517
Enthalpy at 298.15 K (Hartree): -403.117573
Free energy at 298.15 K (Hartree): -403.162322
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1913.1494392001
Atomization energy at 298.15 K (kcal/mol): -1925.1957294731
Atomization enthalpy at 298.15 K (kcal/mol): -1936.457633496
Atomization free energy at 298.15 K (kcal/mol): -1778.6598277931