Molecule SMILES: CNc1c(cno1)C=O
Rotational constants A, B, C (GHz): 2.7944, 1.2822, 0.88425
Dipole moment mu (Debye): 5.2141
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1241.5436
Zero-point vibrational energy (Hartree): 0.112077
Internal energy at 0 K (Hartree): -453.952235
Internal energy at 298.15 K (Hartree): -453.943582
Enthalpy at 298.15 K (Hartree): -453.942637
Free energy at 298.15 K (Hartree): -453.986238
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1518.482046213
Atomization energy at 298.15 K (kcal/mol): -1526.383639541
Atomization enthalpy at 298.15 K (kcal/mol): -1534.67993603
Atomization free energy at 298.15 K (kcal/mol): -1416.434022597