Molecule SMILES: COC1CC(OC)C1C
Rotational constants A, B, C (GHz): 3.12308, 0.96196, 0.82154
Dipole moment mu (Debye): 1.9687
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1505.6097
Zero-point vibrational energy (Hartree): 0.203462
Internal energy at 0 K (Hartree): -425.397647
Internal energy at 298.15 K (Hartree): -425.387068
Enthalpy at 298.15 K (Hartree): -425.386124
Free energy at 298.15 K (Hartree): -425.43359
Heat capacity at 298.15 K (cal/mol K): 37.903
Atomization energy at 0 K (kcal/mol): -2094.1625678671
Atomization energy at 298.15 K (kcal/mol): -2107.9652558311
Atomization enthalpy at 298.15 K (kcal/mol): -2121.006147869
Atomization free energy at 298.15 K (kcal/mol): -1940.4642784611