Molecule SMILES: COC1C2OC2(C)C1O
Rotational constants A, B, C (GHz): 3.34512, 1.2377, 1.07334
Dipole moment mu (Debye): 2.321
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1190.6048
Zero-point vibrational energy (Hartree): 0.156919
Internal energy at 0 K (Hartree): -460.114406
Internal energy at 298.15 K (Hartree): -460.105158
Enthalpy at 298.15 K (Hartree): -460.104214
Free energy at 298.15 K (Hartree): -460.148147
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1780.4356782631
Atomization energy at 298.15 K (kcal/mol): -1791.518742221
Atomization enthalpy at 298.15 K (kcal/mol): -1802.187650239
Atomization free energy at 298.15 K (kcal/mol): -1651.841513911