Molecule SMILES: COCC(O)C1OC1C
Rotational constants A, B, C (GHz): 3.52896, 0.77679, 0.72045
Dipole moment mu (Debye): 1.1576
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1665.7121
Zero-point vibrational energy (Hartree): 0.179566
Internal energy at 0 K (Hartree): -461.328687
Internal energy at 298.15 K (Hartree): -461.318126
Enthalpy at 298.15 K (Hartree): -461.317182
Free energy at 298.15 K (Hartree): -461.365282
Heat capacity at 298.15 K (cal/mol K): 37.212
Atomization energy at 0 K (kcal/mol): -1914.5563143781
Atomization energy at 298.15 K (kcal/mol): -1926.5925645071
Atomization enthalpy at 298.15 K (kcal/mol): -1938.4474645351
Atomization free energy at 298.15 K (kcal/mol): -1774.38209894