Molecule SMILES: COC1C(C)C1OC=O
Rotational constants A, B, C (GHz): 2.23441, 1.22872, 0.98296
Dipole moment mu (Debye): 4.9052
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1287.2792
Zero-point vibrational energy (Hartree): 0.156311
Internal energy at 0 K (Hartree): -460.15118
Internal energy at 298.15 K (Hartree): -460.141211
Enthalpy at 298.15 K (Hartree): -460.140267
Free energy at 298.15 K (Hartree): -460.186561
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1803.5116942291
Atomization energy at 298.15 K (kcal/mol): -1814.1423241981
Atomization enthalpy at 298.15 K (kcal/mol): -1824.811232216
Atomization free energy at 298.15 K (kcal/mol): -1675.9466446371