Molecule SMILES: CC1COCC(=O)C=C1
Rotational constants A, B, C (GHz): 2.94665, 1.25261, 0.95304
Dipole moment mu (Debye): 3.5406
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1250.0513
Zero-point vibrational energy (Hartree): 0.159698
Internal energy at 0 K (Hartree): -423.04662
Internal energy at 298.15 K (Hartree): -423.038103
Enthalpy at 298.15 K (Hartree): -423.037159
Free energy at 298.15 K (Hartree): -423.0801
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1874.5752059521
Atomization energy at 298.15 K (kcal/mol): -1886.117606498
Atomization enthalpy at 298.15 K (kcal/mol): -1896.786514516
Atomization free energy at 298.15 K (kcal/mol): -1746.073285423