Molecule SMILES: CC1CC(=O)C(CO)=C1
Rotational constants A, B, C (GHz): 2.25053, 1.29919, 0.86934
Dipole moment mu (Debye): 2.2049
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1341.8704
Zero-point vibrational energy (Hartree): 0.158345
Internal energy at 0 K (Hartree): -423.066192
Internal energy at 298.15 K (Hartree): -423.056822
Enthalpy at 298.15 K (Hartree): -423.055878
Free energy at 298.15 K (Hartree): -423.101019
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1886.8568121001
Atomization energy at 298.15 K (kcal/mol): -1897.863947469
Atomization enthalpy at 298.15 K (kcal/mol): -1908.5328554871
Atomization free energy at 298.15 K (kcal/mol): -1759.200146194