Molecule SMILES: CN1CC2(O)C=CCC12
Rotational constants A, B, C (GHz): 2.42089, 1.67111, 1.2285
Dipole moment mu (Debye): 1.2917
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1092.1842
Zero-point vibrational energy (Hartree): 0.171265
Internal energy at 0 K (Hartree): -403.133918
Internal energy at 298.15 K (Hartree): -403.125626
Enthalpy at 298.15 K (Hartree): -403.124682
Free energy at 298.15 K (Hartree): -403.166312
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1917.084548139
Atomization energy at 298.15 K (kcal/mol): -1929.656690954
Atomization enthalpy at 298.15 K (kcal/mol): -1940.918594977
Atomization free energy at 298.15 K (kcal/mol): -1781.163588703