Molecule SMILES: CNc1c[nH]c(=O)cn1
Rotational constants A, B, C (GHz): 4.89344, 1.03944, 0.86681
Dipole moment mu (Debye): 4.8857
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.133
Electronic spatial extent r2 (Bohr^2): 1285.2022
Zero-point vibrational energy (Hartree): 0.126079
Internal energy at 0 K (Hartree): -434.114427
Internal energy at 298.15 K (Hartree): -434.106208
Enthalpy at 298.15 K (Hartree): -434.105263
Free energy at 298.15 K (Hartree): -434.147801
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1607.988047446
Atomization energy at 298.15 K (kcal/mol): -1617.050532424
Atomization enthalpy at 298.15 K (kcal/mol): -1625.939824918
Atomization free energy at 298.15 K (kcal/mol): -1498.807756536