Molecule SMILES: CNc1cnnn1C=O
Rotational constants A, B, C (GHz): 2.7359, 1.38467, 0.92619
Dipole moment mu (Debye): 7.0251
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1194.0981
Zero-point vibrational energy (Hartree): 0.112815
Internal energy at 0 K (Hartree): -450.122499
Internal energy at 298.15 K (Hartree): -450.114162
Enthalpy at 298.15 K (Hartree): -450.113218
Free energy at 298.15 K (Hartree): -450.155863
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1464.44912875
Atomization energy at 298.15 K (kcal/mol): -1472.548387413
Atomization enthalpy at 298.15 K (kcal/mol): -1480.845311411
Atomization free energy at 298.15 K (kcal/mol): -1361.639936717