Molecule SMILES: CC(C)(O)C1OCC1O
Rotational constants A, B, C (GHz): 2.33568, 1.51822, 1.18802
Dipole moment mu (Debye): 3.591
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1141.846
Zero-point vibrational energy (Hartree): 0.180253
Internal energy at 0 K (Hartree): -461.343827
Internal energy at 298.15 K (Hartree): -461.333989
Enthalpy at 298.15 K (Hartree): -461.333045
Free energy at 298.15 K (Hartree): -461.377761
Heat capacity at 298.15 K (cal/mol K): 37.499
Atomization energy at 0 K (kcal/mol): -1924.0568006381
Atomization energy at 298.15 K (kcal/mol): -1936.546739774
Atomization enthalpy at 298.15 K (kcal/mol): -1948.401639802
Atomization free energy at 298.15 K (kcal/mol): -1782.212783751