Molecule SMILES: OC1C2(O)CC1(O)CC2
Rotational constants A, B, C (GHz): 2.39466, 1.77078, 1.28259
Dipole moment mu (Debye): 3.3964
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1022.2515
Zero-point vibrational energy (Hartree): 0.158728
Internal energy at 0 K (Hartree): -460.145066
Internal energy at 298.15 K (Hartree): -460.136468
Enthalpy at 298.15 K (Hartree): -460.135523
Free energy at 298.15 K (Hartree): -460.17738
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1799.6751042031
Atomization energy at 298.15 K (kcal/mol): -1811.166049011
Atomization enthalpy at 298.15 K (kcal/mol): -1821.83432952
Atomization free energy at 298.15 K (kcal/mol): -1670.185484508