Molecule SMILES: CNc1c(n[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.81685, 1.29047, 0.8912
Dipole moment mu (Debye): 4.3269
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1233.624
Zero-point vibrational energy (Hartree): 0.113861
Internal energy at 0 K (Hartree): -450.131352
Internal energy at 298.15 K (Hartree): -450.122924
Enthalpy at 298.15 K (Hartree): -450.12198
Free energy at 298.15 K (Hartree): -450.164829
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1470.004465927
Atomization energy at 298.15 K (kcal/mol): -1478.046621271
Atomization enthalpy at 298.15 K (kcal/mol): -1486.343545269
Atomization free energy at 298.15 K (kcal/mol): -1367.266182411