Molecule SMILES: CNc1c(non1)C=O
Rotational constants A, B, C (GHz): 2.7996, 1.28952, 0.88863
Dipole moment mu (Debye): 5.4241
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1223.5375
Zero-point vibrational energy (Hartree): 0.099896
Internal energy at 0 K (Hartree): -469.959505
Internal energy at 298.15 K (Hartree): -469.951096
Enthalpy at 298.15 K (Hartree): -469.950151
Free energy at 298.15 K (Hartree): -469.993122
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1374.439865299
Atomization energy at 298.15 K (kcal/mol): -1381.60539057
Atomization enthalpy at 298.15 K (kcal/mol): -1389.308691054
Atomization free energy at 298.15 K (kcal/mol): -1278.526997176