Molecule SMILES: COC1C2C1C(O)C2C
Rotational constants A, B, C (GHz): 2.92635, 1.15327, 1.01555
Dipole moment mu (Debye): 1.6588
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1285.3908
Zero-point vibrational energy (Hartree): 0.181143
Internal energy at 0 K (Hartree): -424.17948
Internal energy at 298.15 K (Hartree): -424.170013
Enthalpy at 298.15 K (Hartree): -424.169069
Free energy at 298.15 K (Hartree): -424.213657
Heat capacity at 298.15 K (cal/mol K): 35.521
Atomization energy at 0 K (kcal/mol): -1957.6034317781
Atomization energy at 298.15 K (kcal/mol): -1970.326804262
Atomization enthalpy at 298.15 K (kcal/mol): -1982.18170429
Atomization free energy at 298.15 K (kcal/mol): -1816.1679232501