Molecule SMILES: CCN=C1CC2(O1)CC2
Rotational constants A, B, C (GHz): 5.03253, 0.80038, 0.76383
Dipole moment mu (Debye): 2.1609
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1588.0469
Zero-point vibrational energy (Hartree): 0.169639
Internal energy at 0 K (Hartree): -403.133085
Internal energy at 298.15 K (Hartree): -403.123905
Enthalpy at 298.15 K (Hartree): -403.122961
Free energy at 298.15 K (Hartree): -403.168102
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1916.561833142
Atomization energy at 298.15 K (kcal/mol): -1928.576747965
Atomization enthalpy at 298.15 K (kcal/mol): -1939.838651988
Atomization free energy at 298.15 K (kcal/mol): -1782.286829813