Molecule SMILES: N=C1OC23CC4C2CC134
Rotational constants A, B, C (GHz): 3.35566, 1.78651, 1.54746
Dipole moment mu (Debye): 2.531
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 886.6329
Zero-point vibrational energy (Hartree): 0.125003
Internal energy at 0 K (Hartree): -400.598414
Internal energy at 298.15 K (Hartree): -400.592034
Enthalpy at 298.15 K (Hartree): -400.591089
Free energy at 298.15 K (Hartree): -400.628903
Heat capacity at 298.15 K (cal/mol K): 26.536
Atomization energy at 0 K (kcal/mol): -1581.736208431
Atomization energy at 298.15 K (kcal/mol): -1591.953937478
Atomization enthalpy at 298.15 K (kcal/mol): -1600.843229972
Atomization free energy at 298.15 K (kcal/mol): -1471.361767894