Molecule SMILES: OC1COC2CC2C=C1
Rotational constants A, B, C (GHz): 2.38289, 1.70653, 1.4493
Dipole moment mu (Debye): 1.3725
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1000.8683
Zero-point vibrational energy (Hartree): 0.160938
Internal energy at 0 K (Hartree): -422.993191
Internal energy at 298.15 K (Hartree): -422.985359
Enthalpy at 298.15 K (Hartree): -422.984415
Free energy at 298.15 K (Hartree): -423.025118
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1841.0480275911
Atomization energy at 298.15 K (kcal/mol): -1853.020271802
Atomization enthalpy at 298.15 K (kcal/mol): -1863.68917982
Atomization free energy at 298.15 K (kcal/mol): -1711.5715855851