Molecule SMILES: CC1C=C(CO)CC1=O
Rotational constants A, B, C (GHz): 3.16472, 1.04045, 0.82033
Dipole moment mu (Debye): 3.2713
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1393.89
Zero-point vibrational energy (Hartree): 0.157524
Internal energy at 0 K (Hartree): -423.057704
Internal energy at 298.15 K (Hartree): -423.048224
Enthalpy at 298.15 K (Hartree): -423.04728
Free energy at 298.15 K (Hartree): -423.092559
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1881.5305157081
Atomization energy at 298.15 K (kcal/mol): -1892.4686250871
Atomization enthalpy at 298.15 K (kcal/mol): -1903.137533105
Atomization free energy at 298.15 K (kcal/mol): -1753.8914200541