Molecule SMILES: CN=c1[nH]cnc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.94932, 1.1989, 0.92509
Dipole moment mu (Debye): 5.8911
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1198.5084
Zero-point vibrational energy (Hartree): 0.114717
Internal energy at 0 K (Hartree): -450.192388
Internal energy at 298.15 K (Hartree): -450.184306
Enthalpy at 298.15 K (Hartree): -450.183362
Free energy at 298.15 K (Hartree): -450.225653
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1508.305105251
Atomization energy at 298.15 K (kcal/mol): -1516.564378709
Atomization enthalpy at 298.15 K (kcal/mol): -1524.861302707
Atomization free energy at 298.15 K (kcal/mol): -1405.433789827