Molecule SMILES: c1coc2c1oc(=O)[nH]2
Rotational constants A, B, C (GHz): 5.32782, 1.36069, 1.08489
Dipole moment mu (Debye): 3.7922
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 990.8115
Zero-point vibrational energy (Hartree): 0.079458
Internal energy at 0 K (Hartree): -472.664746
Internal energy at 298.15 K (Hartree): -472.658247
Enthalpy at 298.15 K (Hartree): -472.657303
Free energy at 298.15 K (Hartree): -472.695832
Heat capacity at 298.15 K (cal/mol K): 24.626
Atomization energy at 0 K (kcal/mol): -1350.693669721
Atomization energy at 298.15 K (kcal/mol): -1357.2812592031
Atomization enthalpy at 298.15 K (kcal/mol): -1363.799195186
Atomization free energy at 298.15 K (kcal/mol): -1266.923728257