Molecule SMILES: OCC1=CC2(O)CC2C1
Rotational constants A, B, C (GHz): 3.28762, 1.0937, 0.92354
Dipole moment mu (Debye): 1.9205
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1295.9983
Zero-point vibrational energy (Hartree): 0.158373
Internal energy at 0 K (Hartree): -423.011714
Internal energy at 298.15 K (Hartree): -423.002832
Enthalpy at 298.15 K (Hartree): -423.001888
Free energy at 298.15 K (Hartree): -423.04518
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -1852.671376798
Atomization energy at 298.15 K (kcal/mol): -1863.984736559
Atomization enthalpy at 298.15 K (kcal/mol): -1874.653644577
Atomization free energy at 298.15 K (kcal/mol): -1724.160671143