Molecule SMILES: COC1C2C(O)CC12O
Rotational constants A, B, C (GHz): 2.22794, 1.58032, 1.10154
Dipole moment mu (Debye): 2.1874
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1142.3678
Zero-point vibrational energy (Hartree): 0.15764
Internal energy at 0 K (Hartree): -460.110431
Internal energy at 298.15 K (Hartree): -460.101273
Enthalpy at 298.15 K (Hartree): -460.100328
Free energy at 298.15 K (Hartree): -460.144084
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1777.9413299881
Atomization energy at 298.15 K (kcal/mol): -1789.0808697561
Atomization enthalpy at 298.15 K (kcal/mol): -1799.749150265
Atomization free energy at 298.15 K (kcal/mol): -1649.2919448441