Molecule SMILES: CC1CCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.4261, 1.64327, 1.13583
Dipole moment mu (Debye): 3.0985
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1123.8701
Zero-point vibrational energy (Hartree): 0.172746
Internal energy at 0 K (Hartree): -403.164067
Internal energy at 298.15 K (Hartree): -403.155843
Enthalpy at 298.15 K (Hartree): -403.154898
Free energy at 298.15 K (Hartree): -403.196963
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1936.00331698
Atomization energy at 298.15 K (kcal/mol): -1948.6181304071
Atomization enthalpy at 298.15 K (kcal/mol): -1959.879406921
Atomization free energy at 298.15 K (kcal/mol): -1800.397367062