Molecule SMILES: COCC1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.71733, 0.88321, 0.77467
Dipole moment mu (Debye): 2.0542
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1526.2865
Zero-point vibrational energy (Hartree): 0.156387
Internal energy at 0 K (Hartree): -460.133937
Internal energy at 298.15 K (Hartree): -460.123887
Enthalpy at 298.15 K (Hartree): -460.122942
Free energy at 298.15 K (Hartree): -460.169889
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1792.6915565421
Atomization energy at 298.15 K (kcal/mol): -1803.271358282
Atomization enthalpy at 298.15 K (kcal/mol): -1813.939638791
Atomization free energy at 298.15 K (kcal/mol): -1665.4848145891