Molecule SMILES: COC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.70531, 1.56732, 1.24006
Dipole moment mu (Debye): 1.8544
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1075.4953
Zero-point vibrational energy (Hartree): 0.159338
Internal energy at 0 K (Hartree): -423.003902
Internal energy at 298.15 K (Hartree): -422.995726
Enthalpy at 298.15 K (Hartree): -422.994782
Free energy at 298.15 K (Hartree): -423.036683
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1847.76927649
Atomization energy at 298.15 K (kcal/mol): -1859.5256576051
Atomization enthalpy at 298.15 K (kcal/mol): -1870.194565623
Atomization free energy at 298.15 K (kcal/mol): -1718.82872717