Molecule SMILES: OC1C2C3OC1CC23O
Rotational constants A, B, C (GHz): 3.30617, 1.52295, 1.42419
Dipole moment mu (Debye): 2.045
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 950.4379
Zero-point vibrational energy (Hartree): 0.137443
Internal energy at 0 K (Hartree): -458.947145
Internal energy at 298.15 K (Hartree): -458.940118
Enthalpy at 298.15 K (Hartree): -458.939174
Free energy at 298.15 K (Hartree): -458.978092
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1675.8205153281
Atomization energy at 298.15 K (kcal/mol): -1686.520171287
Atomization enthalpy at 298.15 K (kcal/mol): -1696.003087295
Atomization free energy at 298.15 K (kcal/mol): -1558.844052602