Molecule SMILES: CC1OC(C)(CO)C1O
Rotational constants A, B, C (GHz): 2.16334, 1.31327, 1.21124
Dipole moment mu (Debye): 1.7317
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1197.0585
Zero-point vibrational energy (Hartree): 0.180264
Internal energy at 0 K (Hartree): -461.34782
Internal energy at 298.15 K (Hartree): -461.337758
Enthalpy at 298.15 K (Hartree): -461.336813
Free energy at 298.15 K (Hartree): -461.382414
Heat capacity at 298.15 K (cal/mol K): 37.704
Atomization energy at 0 K (kcal/mol): -1926.5624440751
Atomization energy at 298.15 K (kcal/mol): -1938.911821195
Atomization enthalpy at 298.15 K (kcal/mol): -1950.766093714
Atomization free energy at 298.15 K (kcal/mol): -1785.132583128