Molecule SMILES: CC1COC(C=O)C1O
Rotational constants A, B, C (GHz): 2.75294, 1.35077, 1.11006
Dipole moment mu (Debye): 4.6851
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1150.6501
Zero-point vibrational energy (Hartree): 0.158049
Internal energy at 0 K (Hartree): -460.1686
Internal energy at 298.15 K (Hartree): -460.159481
Enthalpy at 298.15 K (Hartree): -460.158537
Free energy at 298.15 K (Hartree): -460.203242
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -1814.4429010091
Atomization energy at 298.15 K (kcal/mol): -1825.6069136281
Atomization enthalpy at 298.15 K (kcal/mol): -1836.2758216461
Atomization free energy at 298.15 K (kcal/mol): -1686.414122266