Molecule SMILES: COC1C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.11254, 1.15701, 1.03087
Dipole moment mu (Debye): 0.9526
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1224.7087
Zero-point vibrational energy (Hartree): 0.158125
Internal energy at 0 K (Hartree): -460.107093
Internal energy at 298.15 K (Hartree): -460.098112
Enthalpy at 298.15 K (Hartree): -460.097167
Free energy at 298.15 K (Hartree): -460.14083
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1775.8467049461
Atomization energy at 298.15 K (kcal/mol): -1787.0973138071
Atomization enthalpy at 298.15 K (kcal/mol): -1797.7655943161
Atomization free energy at 298.15 K (kcal/mol): -1647.250030558