Molecule SMILES: CNc1cnn(c1)C=O
Rotational constants A, B, C (GHz): 6.65671, 0.86158, 0.76974
Dipole moment mu (Debye): 5.7333
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1424.8927
Zero-point vibrational energy (Hartree): 0.125238
Internal energy at 0 K (Hartree): -434.087554
Internal energy at 298.15 K (Hartree): -434.079152
Enthalpy at 298.15 K (Hartree): -434.078208
Free energy at 298.15 K (Hartree): -434.121022
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1591.124998089
Atomization energy at 298.15 K (kcal/mol): -1600.0726489201
Atomization enthalpy at 298.15 K (kcal/mol): -1608.962568923
Atomization free energy at 298.15 K (kcal/mol): -1482.003693025