Molecule SMILES: CC1CCC2NC1C2=O
Rotational constants A, B, C (GHz): 2.12705, 1.86307, 1.46074
Dipole moment mu (Debye): 3.3539
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1016.2065
Zero-point vibrational energy (Hartree): 0.173151
Internal energy at 0 K (Hartree): -403.151366
Internal energy at 298.15 K (Hartree): -403.143408
Enthalpy at 298.15 K (Hartree): -403.142464
Free energy at 298.15 K (Hartree): -403.183636
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1928.033325171
Atomization energy at 298.15 K (kcal/mol): -1940.8150559921
Atomization enthalpy at 298.15 K (kcal/mol): -1952.076960015
Atomization free energy at 298.15 K (kcal/mol): -1792.034554619