Molecule SMILES: Cc1cnoc1N(=O)=O
Rotational constants A, B, C (GHz): 2.70846, 1.68901, 1.04696
Dipole moment mu (Debye): 4.3402
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.1066
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1042.0128
Zero-point vibrational energy (Hartree): 0.088208
Internal energy at 0 K (Hartree): -489.78982
Internal energy at 298.15 K (Hartree): -489.782122
Enthalpy at 298.15 K (Hartree): -489.781177
Free energy at 298.15 K (Hartree): -489.823054
Heat capacity at 298.15 K (cal/mol K): 26.764
Atomization energy at 0 K (kcal/mol): -1280.2319391291
Atomization energy at 298.15 K (kcal/mol): -1286.955070555
Atomization enthalpy at 298.15 K (kcal/mol): -1294.065375034
Atomization free energy at 298.15 K (kcal/mol): -1190.816299192