Molecule SMILES: COC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.37777, 1.86113, 1.47663
Dipole moment mu (Debye): 1.3372
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 908.4314
Zero-point vibrational energy (Hartree): 0.153564
Internal energy at 0 K (Hartree): -384.895555
Internal energy at 298.15 K (Hartree): -384.887573
Enthalpy at 298.15 K (Hartree): -384.886629
Free energy at 298.15 K (Hartree): -384.927893
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1683.6286098151
Atomization energy at 298.15 K (kcal/mol): -1694.6175474231
Atomization enthalpy at 298.15 K (kcal/mol): -1704.694086945
Atomization free energy at 298.15 K (kcal/mol): -1563.537192413