Molecule SMILES: OC1(CC1)C1OCC=C1
Rotational constants A, B, C (GHz): 3.58405, 1.19051, 1.12969
Dipole moment mu (Debye): 1.574
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1163.6463
Zero-point vibrational energy (Hartree): 0.158882
Internal energy at 0 K (Hartree): -423.00941
Internal energy at 298.15 K (Hartree): -423.001069
Enthalpy at 298.15 K (Hartree): -423.000125
Free energy at 298.15 K (Hartree): -423.042515
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1851.2255960621
Atomization energy at 298.15 K (kcal/mol): -1862.8784381921
Atomization enthalpy at 298.15 K (kcal/mol): -1873.54734621
Atomization free energy at 298.15 K (kcal/mol): -1722.4883596581