Molecule SMILES: CC(CO)C1(C)CO1
Rotational constants A, B, C (GHz): 3.16663, 1.31799, 1.23935
Dipole moment mu (Debye): 1.5827
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1098.8849
Zero-point vibrational energy (Hartree): 0.174697
Internal energy at 0 K (Hartree): -386.121011
Internal energy at 298.15 K (Hartree): -386.111519
Enthalpy at 298.15 K (Hartree): -386.110575
Free energy at 298.15 K (Hartree): -386.155092
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1824.7616590051
Atomization energy at 298.15 K (kcal/mol): -1836.580163511
Atomization enthalpy at 298.15 K (kcal/mol): -1847.842695043
Atomization free energy at 298.15 K (kcal/mol): -1692.393028018