Molecule SMILES: CC1OC(C=O)C=C1C
Rotational constants A, B, C (GHz): 2.57727, 1.33516, 1.1133
Dipole moment mu (Debye): 3.2908
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1181.7816
Zero-point vibrational energy (Hartree): 0.156792
Internal energy at 0 K (Hartree): -423.047468
Internal energy at 298.15 K (Hartree): -423.038128
Enthalpy at 298.15 K (Hartree): -423.037184
Free energy at 298.15 K (Hartree): -423.081861
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1875.107333584
Atomization energy at 298.15 K (kcal/mol): -1886.1332942231
Atomization enthalpy at 298.15 K (kcal/mol): -1896.802202241
Atomization free energy at 298.15 K (kcal/mol): -1747.1783287721