Molecule SMILES: COC1C2CC1O2
Rotational constants A, B, C (GHz): 6.54216, 1.94945, 1.88338
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 57.56
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 724.1778
Zero-point vibrational energy (Hartree): 0.124571
Internal energy at 0 K (Hartree): -345.565792
Internal energy at 298.15 K (Hartree): -345.559358
Enthalpy at 298.15 K (Hartree): -345.558414
Free energy at 298.15 K (Hartree): -345.59629
Heat capacity at 298.15 K (cal/mol K): 23.673
Atomization energy at 0 K (kcal/mol): -1380.89003031
Atomization energy at 298.15 K (kcal/mol): -1390.184066109
Atomization enthalpy at 298.15 K (kcal/mol): -1398.482245125
Atomization free energy at 298.15 K (kcal/mol): -1282.142076525