Molecule SMILES: CC1OCC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.18213, 1.66276, 1.07649
Dipole moment mu (Debye): 1.4532
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1107.9293
Zero-point vibrational energy (Hartree): 0.133873
Internal energy at 0 K (Hartree): -458.990804
Internal energy at 298.15 K (Hartree): -458.982135
Enthalpy at 298.15 K (Hartree): -458.981191
Free energy at 298.15 K (Hartree): -459.024555
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1703.2169307591
Atomization energy at 298.15 K (kcal/mol): -1712.8862169401
Atomization enthalpy at 298.15 K (kcal/mol): -1722.3691329481
Atomization free energy at 298.15 K (kcal/mol): -1588.000003269