Molecule SMILES: OC1(C=O)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.81757, 1.44121, 1.29733
Dipole moment mu (Debye): 3.2773
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 959.3478
Zero-point vibrational energy (Hartree): 0.111581
Internal energy at 0 K (Hartree): -457.695146
Internal energy at 298.15 K (Hartree): -457.688146
Enthalpy at 298.15 K (Hartree): -457.687202
Free energy at 298.15 K (Hartree): -457.726476
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1518.0314947511
Atomization energy at 298.15 K (kcal/mol): -1526.9709879651
Atomization enthalpy at 298.15 K (kcal/mol): -1535.2679119631
Atomization free energy at 298.15 K (kcal/mol): -1414.666329744