Molecule SMILES: OC1CC2(O)CC1C=C2
Rotational constants A, B, C (GHz): 2.91806, 1.53979, 1.38395
Dipole moment mu (Debye): 2.3055
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1001.9854
Zero-point vibrational energy (Hartree): 0.160511
Internal energy at 0 K (Hartree): -423.027329
Internal energy at 298.15 K (Hartree): -423.019623
Enthalpy at 298.15 K (Hartree): -423.018679
Free energy at 298.15 K (Hartree): -423.058832
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1862.4699298331
Atomization energy at 298.15 K (kcal/mol): -1874.521240178
Atomization enthalpy at 298.15 K (kcal/mol): -1885.190148196
Atomization free energy at 298.15 K (kcal/mol): -1732.727424011