Molecule SMILES: ON=C1C=C2CC3C2C13
Rotational constants A, B, C (GHz): 4.43429, 1.2781, 1.13088
Dipole moment mu (Debye): 1.6038
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 1066.4053
Zero-point vibrational energy (Hartree): 0.124598
Internal energy at 0 K (Hartree): -400.608317
Internal energy at 298.15 K (Hartree): -400.601379
Enthalpy at 298.15 K (Hartree): -400.600435
Free energy at 298.15 K (Hartree): -400.639463
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1587.950430058
Atomization energy at 298.15 K (kcal/mol): -1597.8180090831
Atomization enthalpy at 298.15 K (kcal/mol): -1606.707929086
Atomization free energy at 298.15 K (kcal/mol): -1477.988262934