Molecule SMILES: COC1C(C)OC1CO
Rotational constants A, B, C (GHz): 2.35234, 1.20665, 0.95064
Dipole moment mu (Debye): 3.5688
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1328.25
Zero-point vibrational energy (Hartree): 0.180637
Internal energy at 0 K (Hartree): -461.331013
Internal energy at 298.15 K (Hartree): -461.320872
Enthalpy at 298.15 K (Hartree): -461.319928
Free energy at 298.15 K (Hartree): -461.366738
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -1916.0159003121
Atomization energy at 298.15 K (kcal/mol): -1928.3157042211
Atomization enthalpy at 298.15 K (kcal/mol): -1940.1706042491
Atomization free energy at 298.15 K (kcal/mol): -1775.295752044