Molecule SMILES: CNc1cnn(n1)C=O
Rotational constants A, B, C (GHz): 6.68955, 0.89394, 0.79578
Dipole moment mu (Debye): 5.4392
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1373.6125
Zero-point vibrational energy (Hartree): 0.113697
Internal energy at 0 K (Hartree): -450.138436
Internal energy at 298.15 K (Hartree): -450.130193
Enthalpy at 298.15 K (Hartree): -450.129249
Free energy at 298.15 K (Hartree): -450.171775
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1474.449739683
Atomization energy at 298.15 K (kcal/mol): -1482.607984192
Atomization enthalpy at 298.15 K (kcal/mol): -1490.90490819
Atomization free energy at 298.15 K (kcal/mol): -1371.624859925