Molecule SMILES: ON=C1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 4.08138, 1.44522, 1.25682
Dipole moment mu (Debye): 1.34
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 987.4183
Zero-point vibrational energy (Hartree): 0.125741
Internal energy at 0 K (Hartree): -400.656736
Internal energy at 298.15 K (Hartree): -400.650201
Enthalpy at 298.15 K (Hartree): -400.649257
Free energy at 298.15 K (Hartree): -400.687478
Heat capacity at 298.15 K (cal/mol K): 27.219
Atomization energy at 0 K (kcal/mol): -1618.333788329
Atomization energy at 298.15 K (kcal/mol): -1628.454253481
Atomization enthalpy at 298.15 K (kcal/mol): -1637.344173484
Atomization free energy at 298.15 K (kcal/mol): -1508.118107569