Molecule SMILES: CC1(O)COC2COC12
Rotational constants A, B, C (GHz): 2.62668, 1.66796, 1.35359
Dipole moment mu (Debye): 1.0882
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1013.7989
Zero-point vibrational energy (Hartree): 0.158776
Internal energy at 0 K (Hartree): -460.146567
Internal energy at 298.15 K (Hartree): -460.138159
Enthalpy at 298.15 K (Hartree): -460.137215
Free energy at 298.15 K (Hartree): -460.179212
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1800.6169952121
Atomization energy at 298.15 K (kcal/mol): -1812.22716673
Atomization enthalpy at 298.15 K (kcal/mol): -1822.8960747481
Atomization free energy at 298.15 K (kcal/mol): -1671.3350809961