Molecule SMILES: OC1CC2C=CC1C2O
Rotational constants A, B, C (GHz): 2.37382, 1.80878, 1.49614
Dipole moment mu (Debye): 1.8519
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 968.5181
Zero-point vibrational energy (Hartree): 0.161182
Internal energy at 0 K (Hartree): -423.026073
Internal energy at 298.15 K (Hartree): -423.018382
Enthalpy at 298.15 K (Hartree): -423.017438
Free energy at 298.15 K (Hartree): -423.05765
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -1861.6817785291
Atomization energy at 298.15 K (kcal/mol): -1873.742501509
Atomization enthalpy at 298.15 K (kcal/mol): -1884.411409527
Atomization free energy at 298.15 K (kcal/mol): -1731.9857083731