Molecule SMILES: COC1C(O)C2CC12O
Rotational constants A, B, C (GHz): 2.36412, 1.50605, 1.0987
Dipole moment mu (Debye): 1.7701
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1148.3515
Zero-point vibrational energy (Hartree): 0.157416
Internal energy at 0 K (Hartree): -460.112525
Internal energy at 298.15 K (Hartree): -460.103236
Enthalpy at 298.15 K (Hartree): -460.102292
Free energy at 298.15 K (Hartree): -460.146458
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -1779.2553338341
Atomization energy at 298.15 K (kcal/mol): -1790.312669923
Atomization enthalpy at 298.15 K (kcal/mol): -1800.981577941
Atomization free energy at 298.15 K (kcal/mol): -1650.78165121