Molecule SMILES: C1C2OC3C4C=CC12C34
Rotational constants A, B, C (GHz): 2.83919, 2.2699, 1.67036
Dipole moment mu (Debye): 1.1326
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 841.222
Zero-point vibrational energy (Hartree): 0.138271
Internal energy at 0 K (Hartree): -384.626182
Internal energy at 298.15 K (Hartree): -384.620069
Enthalpy at 298.15 K (Hartree): -384.619124
Free energy at 298.15 K (Hartree): -384.656185
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1747.765049687
Atomization energy at 298.15 K (kcal/mol): -1759.03950389
Atomization enthalpy at 298.15 K (kcal/mol): -1768.521792389
Atomization free energy at 298.15 K (kcal/mol): -1630.708265809