Molecule SMILES: c1coc2c1occ2
Rotational constants A, B, C (GHz): 5.39952, 2.25391, 1.59014
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 723.0864
Zero-point vibrational energy (Hartree): 0.086763
Internal energy at 0 K (Hartree): -381.362751
Internal energy at 298.15 K (Hartree): -381.357477
Enthalpy at 298.15 K (Hartree): -381.356533
Free energy at 298.15 K (Hartree): -381.391967
Heat capacity at 298.15 K (cal/mol K): 21.04
Atomization energy at 0 K (kcal/mol): -1350.3171643211
Atomization energy at 298.15 K (kcal/mol): -1357.674079837
Atomization enthalpy at 298.15 K (kcal/mol): -1364.192643329
Atomization free energy at 298.15 K (kcal/mol): -1268.3795491371