Molecule SMILES: COC1C(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.16855, 1.37507, 1.06686
Dipole moment mu (Debye): 1.3241
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1275.9054
Zero-point vibrational energy (Hartree): 0.20342
Internal energy at 0 K (Hartree): -425.411293
Internal energy at 298.15 K (Hartree): -425.400905
Enthalpy at 298.15 K (Hartree): -425.399961
Free energy at 298.15 K (Hartree): -425.446194
Heat capacity at 298.15 K (cal/mol K): 39.09
Atomization energy at 0 K (kcal/mol): -2102.7255556811
Atomization energy at 298.15 K (kcal/mol): -2116.648097864
Atomization enthalpy at 298.15 K (kcal/mol): -2129.688989902
Atomization free energy at 298.15 K (kcal/mol): -1948.373401897