Molecule SMILES: CNc1nc(on1)C=O
Rotational constants A, B, C (GHz): 7.01502, 0.88529, 0.7908
Dipole moment mu (Debye): 4.3542
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1367.8424
Zero-point vibrational energy (Hartree): 0.100573
Internal energy at 0 K (Hartree): -470.007292
Internal energy at 298.15 K (Hartree): -469.998912
Enthalpy at 298.15 K (Hartree): -469.997968
Free energy at 298.15 K (Hartree): -470.040874
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1404.426637882
Atomization energy at 298.15 K (kcal/mol): -1411.610360914
Atomization enthalpy at 298.15 K (kcal/mol): -1419.314288907
Atomization free energy at 298.15 K (kcal/mol): -1308.491806944