Molecule SMILES: Cc1coc2c1cno2
Rotational constants A, B, C (GHz): 3.46744, 1.60236, 1.10341
Dipole moment mu (Debye): 3.8773
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1022.5256
Zero-point vibrational energy (Hartree): 0.10247
Internal energy at 0 K (Hartree): -436.680326
Internal energy at 298.15 K (Hartree): -436.673505
Enthalpy at 298.15 K (Hartree): -436.672561
Free energy at 298.15 K (Hartree): -436.71157
Heat capacity at 298.15 K (cal/mol K): 26.05
Atomization energy at 0 K (kcal/mol): -1496.8034927901
Atomization energy at 298.15 K (kcal/mol): -1504.966757371
Atomization enthalpy at 298.15 K (kcal/mol): -1512.670685364
Atomization free energy at 298.15 K (kcal/mol): -1400.017759648