Molecule SMILES: CC1OC2C=CCC12O
Rotational constants A, B, C (GHz): 2.13275, 1.73507, 1.54241
Dipole moment mu (Debye): 2.5647
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1007.3686
Zero-point vibrational energy (Hartree): 0.158865
Internal energy at 0 K (Hartree): -423.019651
Internal energy at 298.15 K (Hartree): -423.011363
Enthalpy at 298.15 K (Hartree): -423.010419
Free energy at 298.15 K (Hartree): -423.052285
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1857.6519157311
Atomization energy at 298.15 K (kcal/mol): -1869.3380158381
Atomization enthalpy at 298.15 K (kcal/mol): -1880.006923856
Atomization free energy at 298.15 K (kcal/mol): -1728.6191225881