Molecule SMILES: OC1C2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 3.05804, 2.02842, 1.53846
Dipole moment mu (Debye): 3.9015
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 846.0621
Zero-point vibrational energy (Hartree): 0.128802
Internal energy at 0 K (Hartree): -420.816105
Internal energy at 298.15 K (Hartree): -420.808199
Enthalpy at 298.15 K (Hartree): -420.807255
Free energy at 298.15 K (Hartree): -420.847728
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1497.4397869161
Atomization energy at 298.15 K (kcal/mol): -1506.698682211
Atomization enthalpy at 298.15 K (kcal/mol): -1515.589229723
Atomization free energy at 298.15 K (kcal/mol): -1390.014638679