Molecule SMILES: CC1COC(C=O)C=C1
Rotational constants A, B, C (GHz): 2.96988, 1.19999, 1.07209
Dipole moment mu (Debye): 2.7736
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1208.8615
Zero-point vibrational energy (Hartree): 0.158701
Internal energy at 0 K (Hartree): -423.039021
Internal energy at 298.15 K (Hartree): -423.030406
Enthalpy at 298.15 K (Hartree): -423.029462
Free energy at 298.15 K (Hartree): -423.072451
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1869.8067650611
Atomization energy at 298.15 K (kcal/mol): -1881.2876697251
Atomization enthalpy at 298.15 K (kcal/mol): -1891.9565777431
Atomization free energy at 298.15 K (kcal/mol): -1741.273469082