Molecule SMILES: COC1C2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.98939, 1.48327, 1.23416
Dipole moment mu (Debye): 2.3781
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1068.3518
Zero-point vibrational energy (Hartree): 0.159677
Internal energy at 0 K (Hartree): -460.122997
Internal energy at 298.15 K (Hartree): -460.114884
Enthalpy at 298.15 K (Hartree): -460.11394
Free energy at 298.15 K (Hartree): -460.15548
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1785.8266080821
Atomization energy at 298.15 K (kcal/mol): -1797.621894755
Atomization enthalpy at 298.15 K (kcal/mol): -1808.290802773
Atomization free energy at 298.15 K (kcal/mol): -1656.4430374081