Molecule SMILES: C1COCC=C1C=O
Rotational constants A, B, C (GHz): 4.69249, 1.44055, 1.144
Dipole moment mu (Debye): 2.615
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1001.9105
Zero-point vibrational energy (Hartree): 0.131292
Internal energy at 0 K (Hartree): -383.761698
Internal energy at 298.15 K (Hartree): -383.75455
Enthalpy at 298.15 K (Hartree): -383.753605
Free energy at 298.15 K (Hartree): -383.79326
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1599.9747575161
Atomization energy at 298.15 K (kcal/mol): -1609.709932142
Atomization enthalpy at 298.15 K (kcal/mol): -1618.599852145
Atomization free energy at 298.15 K (kcal/mol): -1492.767354902