Molecule SMILES: OC1CC2OC2(C1)C=O
Rotational constants A, B, C (GHz): 3.34162, 1.24088, 1.12444
Dipole moment mu (Debye): 2.4109
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1107.4197
Zero-point vibrational energy (Hartree): 0.135653
Internal energy at 0 K (Hartree): -458.968454
Internal energy at 298.15 K (Hartree): -458.960624
Enthalpy at 298.15 K (Hartree): -458.959679
Free energy at 298.15 K (Hartree): -459.000807
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1689.1921046091
Atomization energy at 298.15 K (kcal/mol): -1699.387870841
Atomization enthalpy at 298.15 K (kcal/mol): -1708.87015934
Atomization free energy at 298.15 K (kcal/mol): -1573.0979195371