Molecule SMILES: CNc1cn(nn1)C=O
Rotational constants A, B, C (GHz): 5.45534, 0.92743, 0.79877
Dipole moment mu (Debye): 5.9631
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1363.0635
Zero-point vibrational energy (Hartree): 0.112723
Internal energy at 0 K (Hartree): -450.126406
Internal energy at 298.15 K (Hartree): -450.118058
Enthalpy at 298.15 K (Hartree): -450.117114
Free energy at 298.15 K (Hartree): -450.159798
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1466.900806413
Atomization energy at 298.15 K (kcal/mol): -1474.9931624771
Atomization enthalpy at 298.15 K (kcal/mol): -1483.290086475
Atomization free energy at 298.15 K (kcal/mol): -1364.109184632