Molecule SMILES: CC1(CO1)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.4576, 1.52548, 1.22742
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1086.1693
Zero-point vibrational energy (Hartree): 0.157754
Internal energy at 0 K (Hartree): -460.118897
Internal energy at 298.15 K (Hartree): -460.1101
Enthalpy at 298.15 K (Hartree): -460.109156
Free energy at 298.15 K (Hartree): -460.152186
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1783.2538211821
Atomization energy at 298.15 K (kcal/mol): -1794.6198916991
Atomization enthalpy at 298.15 K (kcal/mol): -1805.288799717
Atomization free energy at 298.15 K (kcal/mol): -1654.376022762