Molecule SMILES: OC1C=CCC2OCC12
Rotational constants A, B, C (GHz): 2.40168, 1.78712, 1.23816
Dipole moment mu (Debye): 0.6475
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1040.4887
Zero-point vibrational energy (Hartree): 0.160981
Internal energy at 0 K (Hartree): -423.01465
Internal energy at 298.15 K (Hartree): -423.006845
Enthalpy at 298.15 K (Hartree): -423.005901
Free energy at 298.15 K (Hartree): -423.046975
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1854.5137432221
Atomization energy at 298.15 K (kcal/mol): -1866.502930176
Atomization enthalpy at 298.15 K (kcal/mol): -1877.171838194
Atomization free energy at 298.15 K (kcal/mol): -1725.2870497981