Molecule SMILES: C1C2(CO1)COC2
Rotational constants A, B, C (GHz): 6.30271, 1.93741, 1.93741
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 56.27
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 705.9461
Zero-point vibrational energy (Hartree): 0.125547
Internal energy at 0 K (Hartree): -345.600825
Internal energy at 298.15 K (Hartree): -345.594416
Enthalpy at 298.15 K (Hartree): -345.593472
Free energy at 298.15 K (Hartree): -345.631769
Heat capacity at 298.15 K (cal/mol K): 22.707
Atomization energy at 0 K (kcal/mol): -1402.873553107
Atomization energy at 298.15 K (kcal/mol): -1412.183276631
Atomization enthalpy at 298.15 K (kcal/mol): -1420.481455647
Atomization free energy at 298.15 K (kcal/mol): -1304.405468336