Molecule SMILES: COC1C(C)C1(O)C=O
Rotational constants A, B, C (GHz): 2.12889, 1.35812, 1.04595
Dipole moment mu (Debye): 1.9671
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1230.299
Zero-point vibrational energy (Hartree): 0.155629
Internal energy at 0 K (Hartree): -460.146503
Internal energy at 298.15 K (Hartree): -460.13642
Enthalpy at 298.15 K (Hartree): -460.135476
Free energy at 298.15 K (Hartree): -460.181488
Heat capacity at 298.15 K (cal/mol K): 35.981
Atomization energy at 0 K (kcal/mol): -1800.5768346361
Atomization energy at 298.15 K (kcal/mol): -1811.135928579
Atomization enthalpy at 298.15 K (kcal/mol): -1821.804836597
Atomization free energy at 298.15 K (kcal/mol): -1672.76329148