Molecule SMILES: OC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.83386, 2.45605, 2.26373
Dipole moment mu (Debye): 1.5795
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 727.7763
Zero-point vibrational energy (Hartree): 0.132563
Internal energy at 0 K (Hartree): -383.721571
Internal energy at 298.15 K (Hartree): -383.715354
Enthalpy at 298.15 K (Hartree): -383.71441
Free energy at 298.15 K (Hartree): -383.751482
Heat capacity at 298.15 K (cal/mol K): 25.528
Atomization energy at 0 K (kcal/mol): -1574.794703873
Atomization energy at 298.15 K (kcal/mol): -1585.1140893781
Atomization enthalpy at 298.15 K (kcal/mol): -1594.00463689
Atomization free energy at 298.15 K (kcal/mol): -1466.5512839001