Molecule SMILES: OC12CC3(O)COC1C23
Rotational constants A, B, C (GHz): 2.75647, 1.7187, 1.30778
Dipole moment mu (Debye): 1.3599
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 974.7714
Zero-point vibrational energy (Hartree): 0.135617
Internal energy at 0 K (Hartree): -458.919665
Internal energy at 298.15 K (Hartree): -458.912096
Enthalpy at 298.15 K (Hartree): -458.911152
Free energy at 298.15 K (Hartree): -458.951075
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1658.5765680081
Atomization energy at 298.15 K (kcal/mol): -1668.936114089
Atomization enthalpy at 298.15 K (kcal/mol): -1678.419030097
Atomization free energy at 298.15 K (kcal/mol): -1541.890641949