Molecule SMILES: COC1(C)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.22304, 1.19661, 1.12054
Dipole moment mu (Debye): 3.7951
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1234.6431
Zero-point vibrational energy (Hartree): 0.155302
Internal energy at 0 K (Hartree): -460.138806
Internal energy at 298.15 K (Hartree): -460.128582
Enthalpy at 298.15 K (Hartree): -460.127638
Free energy at 298.15 K (Hartree): -460.173842
Heat capacity at 298.15 K (cal/mol K): 36.567
Atomization energy at 0 K (kcal/mol): -1795.7468978631
Atomization energy at 298.15 K (kcal/mol): -1806.217513037
Atomization enthalpy at 298.15 K (kcal/mol): -1816.886421055
Atomization free energy at 298.15 K (kcal/mol): -1667.965357666