Molecule SMILES: c1cnn(c1N)C=O
Rotational constants A, B, C (GHz): 3.47419, 2.09872, 1.31243
Dipole moment mu (Debye): 5.7386
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 856.2188
Zero-point vibrational energy (Hartree): 0.097311
Internal energy at 0 K (Hartree): -394.809012
Internal energy at 298.15 K (Hartree): -394.802127
Enthalpy at 298.15 K (Hartree): -394.801182
Free energy at 298.15 K (Hartree): -394.840095
Heat capacity at 298.15 K (cal/mol K): 25.216
Atomization energy at 0 K (kcal/mol): -1320.528057073
Atomization energy at 298.15 K (kcal/mol): -1327.761353316
Atomization enthalpy at 298.15 K (kcal/mol): -1334.872285304
Atomization free energy at 298.15 K (kcal/mol): -1232.408223221