Molecule SMILES: COC1CC1(CO)OC
Rotational constants A, B, C (GHz): 2.73979, 1.04108, 0.87109
Dipole moment mu (Debye): 2.6217
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1419.7891
Zero-point vibrational energy (Hartree): 0.179086
Internal energy at 0 K (Hartree): -461.312747
Internal energy at 298.15 K (Hartree): -461.302085
Enthalpy at 298.15 K (Hartree): -461.301141
Free energy at 298.15 K (Hartree): -461.348438
Heat capacity at 298.15 K (cal/mol K): 38.069
Atomization energy at 0 K (kcal/mol): -1904.5538209181
Atomization energy at 298.15 K (kcal/mol): -1916.526692638
Atomization enthalpy at 298.15 K (kcal/mol): -1928.381592666
Atomization free energy at 298.15 K (kcal/mol): -1763.8123373441