Molecule SMILES: CC1(O)C=CCC11CO1
Rotational constants A, B, C (GHz): 2.12384, 1.93541, 1.40187
Dipole moment mu (Debye): 2.246
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1010.7435
Zero-point vibrational energy (Hartree): 0.158223
Internal energy at 0 K (Hartree): -423.019893
Internal energy at 298.15 K (Hartree): -423.0115
Enthalpy at 298.15 K (Hartree): -423.010556
Free energy at 298.15 K (Hartree): -423.052271
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1857.8037729091
Atomization energy at 298.15 K (kcal/mol): -1869.4239845711
Atomization enthalpy at 298.15 K (kcal/mol): -1880.092892589
Atomization free energy at 298.15 K (kcal/mol): -1728.6103374621