Molecule SMILES: OC1CCC2OC2C=C1
Rotational constants A, B, C (GHz): 3.16835, 1.32276, 1.0394
Dipole moment mu (Debye): 1.8849
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1151.7893
Zero-point vibrational energy (Hartree): 0.160397
Internal energy at 0 K (Hartree): -423.006178
Internal energy at 298.15 K (Hartree): -422.998237
Enthalpy at 298.15 K (Hartree): -422.997293
Free energy at 298.15 K (Hartree): -423.038327
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1849.197486974
Atomization energy at 298.15 K (kcal/mol): -1861.101332704
Atomization enthalpy at 298.15 K (kcal/mol): -1871.770240722
Atomization free energy at 298.15 K (kcal/mol): -1719.8603519661