Molecule SMILES: CCOC1OC(=O)C=C1
Rotational constants A, B, C (GHz): 3.983, 0.93833, 0.81714
Dipole moment mu (Debye): 4.0459
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1410.4939
Zero-point vibrational energy (Hartree): 0.135249
Internal energy at 0 K (Hartree): -459.008047
Internal energy at 298.15 K (Hartree): -458.999512
Enthalpy at 298.15 K (Hartree): -458.998567
Free energy at 298.15 K (Hartree): -459.042228
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1714.0370684461
Atomization energy at 298.15 K (kcal/mol): -1723.790440833
Atomization enthalpy at 298.15 K (kcal/mol): -1733.272729332
Atomization free energy at 298.15 K (kcal/mol): -1599.0899698261