Molecule SMILES: OCC1C=CC2(O)CC12
Rotational constants A, B, C (GHz): 4.03939, 1.0578, 0.94039
Dipole moment mu (Debye): 2.3218
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1263.5182
Zero-point vibrational energy (Hartree): 0.158884
Internal energy at 0 K (Hartree): -423.007069
Internal energy at 298.15 K (Hartree): -422.998373
Enthalpy at 298.15 K (Hartree): -422.997429
Free energy at 298.15 K (Hartree): -423.04015
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -1849.7565974931
Atomization energy at 298.15 K (kcal/mol): -1861.1866739281
Atomization enthalpy at 298.15 K (kcal/mol): -1871.855581946
Atomization free energy at 298.15 K (kcal/mol): -1721.004300873