Molecule SMILES: C1OC2CC=CCC1O2
Rotational constants A, B, C (GHz): 2.32621, 2.05033, 1.50901
Dipole moment mu (Debye): 1.2552
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 953.7266
Zero-point vibrational energy (Hartree): 0.162353
Internal energy at 0 K (Hartree): -423.041509
Internal energy at 298.15 K (Hartree): -423.034276
Enthalpy at 298.15 K (Hartree): -423.033331
Free energy at 298.15 K (Hartree): -423.07323
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1871.3680074531
Atomization energy at 298.15 K (kcal/mol): -1883.7161295551
Atomization enthalpy at 298.15 K (kcal/mol): -1894.384410064
Atomization free energy at 298.15 K (kcal/mol): -1741.7622985931