Molecule SMILES: OCC1(O)CC2(O)CC12
Rotational constants A, B, C (GHz): 3.39651, 1.10927, 1.04035
Dipole moment mu (Debye): 3.2064
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1210.1641
Zero-point vibrational energy (Hartree): 0.157306
Internal energy at 0 K (Hartree): -460.118261
Internal energy at 298.15 K (Hartree): -460.109129
Enthalpy at 298.15 K (Hartree): -460.108185
Free energy at 298.15 K (Hartree): -460.151573
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1782.8547254581
Atomization energy at 298.15 K (kcal/mol): -1794.01058046
Atomization enthalpy at 298.15 K (kcal/mol): -1804.679488478
Atomization free energy at 298.15 K (kcal/mol): -1653.991359745