Molecule SMILES: C1C2OC3C=CCC3C12
Rotational constants A, B, C (GHz): 2.96699, 1.78209, 1.46949
Dipole moment mu (Debye): 1.5822
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 951.6375
Zero-point vibrational energy (Hartree): 0.162359
Internal energy at 0 K (Hartree): -385.889564
Internal energy at 298.15 K (Hartree): -385.882772
Enthalpy at 298.15 K (Hartree): -385.881827
Free energy at 298.15 K (Hartree): -385.920666
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1912.6970052111
Atomization energy at 298.15 K (kcal/mol): -1925.322486291
Atomization enthalpy at 298.15 K (kcal/mol): -1935.9907668
Atomization free energy at 298.15 K (kcal/mol): -1782.958891952