Molecule SMILES: OC1C2C=C3COC3C12
Rotational constants A, B, C (GHz): 2.9015, 1.78861, 1.60296
Dipole moment mu (Debye): 1.8364
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 897.89
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -421.764391
Internal energy at 298.15 K (Hartree): -421.757597
Enthalpy at 298.15 K (Hartree): -421.756653
Free energy at 298.15 K (Hartree): -421.79526
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1697.8165883051
Atomization energy at 298.15 K (kcal/mol): -1708.6630813701
Atomization enthalpy at 298.15 K (kcal/mol): -1718.145997378
Atomization free energy at 298.15 K (kcal/mol): -1581.0472035491