Molecule SMILES: COCC1(C)COCO1
Rotational constants A, B, C (GHz): 2.9415, 1.06736, 0.96899
Dipole moment mu (Debye): 0.9076
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1337.1141
Zero-point vibrational energy (Hartree): 0.181101
Internal energy at 0 K (Hartree): -461.354182
Internal energy at 298.15 K (Hartree): -461.344402
Enthalpy at 298.15 K (Hartree): -461.343458
Free energy at 298.15 K (Hartree): -461.389335
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1930.5546563331
Atomization energy at 298.15 K (kcal/mol): -1943.080990991
Atomization enthalpy at 298.15 K (kcal/mol): -1954.935891019
Atomization free energy at 298.15 K (kcal/mol): -1789.475572917