Molecule SMILES: COC1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.36938, 1.47907, 1.05333
Dipole moment mu (Debye): 2.743
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1170.5336
Zero-point vibrational energy (Hartree): 0.158773
Internal energy at 0 K (Hartree): -460.090093
Internal energy at 298.15 K (Hartree): -460.081499
Enthalpy at 298.15 K (Hartree): -460.080554
Free energy at 298.15 K (Hartree): -460.123152
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1765.1790519461
Atomization energy at 298.15 K (kcal/mol): -1776.6725067901
Atomization enthalpy at 298.15 K (kcal/mol): -1787.3407872991
Atomization free energy at 298.15 K (kcal/mol): -1636.1569264561