Molecule SMILES: OC1C2C3OC2C3C1O
Rotational constants A, B, C (GHz): 3.22259, 1.55654, 1.29349
Dipole moment mu (Debye): 2.4157
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 977.9036
Zero-point vibrational energy (Hartree): 0.13685
Internal energy at 0 K (Hartree): -458.890243
Internal energy at 298.15 K (Hartree): -458.882999
Enthalpy at 298.15 K (Hartree): -458.882055
Free energy at 298.15 K (Hartree): -458.921966
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1640.1139982101
Atomization energy at 298.15 K (kcal/mol): -1650.677484716
Atomization enthalpy at 298.15 K (kcal/mol): -1660.160400724
Atomization free energy at 298.15 K (kcal/mol): -1523.624482468