Molecule SMILES: OC1CCC=CC2OC12
Rotational constants A, B, C (GHz): 2.42392, 1.64321, 1.21911
Dipole moment mu (Debye): 0.7023
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1069.5262
Zero-point vibrational energy (Hartree): 0.160666
Internal energy at 0 K (Hartree): -423.006674
Internal energy at 298.15 K (Hartree): -422.998673
Enthalpy at 298.15 K (Hartree): -422.997729
Free energy at 298.15 K (Hartree): -423.038966
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -1849.508731438
Atomization energy at 298.15 K (kcal/mol): -1861.3749266281
Atomization enthalpy at 298.15 K (kcal/mol): -1872.043834646
Atomization free energy at 298.15 K (kcal/mol): -1720.261330217