Molecule SMILES: CC1C(O)C=CCC1=O
Rotational constants A, B, C (GHz): 2.00542, 1.85147, 1.18128
Dipole moment mu (Debye): 2.8751
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1097.8907
Zero-point vibrational energy (Hartree): 0.158884
Internal energy at 0 K (Hartree): -423.060243
Internal energy at 298.15 K (Hartree): -423.051355
Enthalpy at 298.15 K (Hartree): -423.050411
Free energy at 298.15 K (Hartree): -423.093791
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1883.1237610591
Atomization energy at 298.15 K (kcal/mol): -1894.433355766
Atomization enthalpy at 298.15 K (kcal/mol): -1905.102263784
Atomization free energy at 298.15 K (kcal/mol): -1754.664511142