Molecule SMILES: CNc1cc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 2.94767, 1.37671, 0.94394
Dipole moment mu (Debye): 6.1188
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1191.5792
Zero-point vibrational energy (Hartree): 0.126332
Internal energy at 0 K (Hartree): -434.146444
Internal energy at 298.15 K (Hartree): -434.137937
Enthalpy at 298.15 K (Hartree): -434.136993
Free energy at 298.15 K (Hartree): -434.181026
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1628.079003099
Atomization energy at 298.15 K (kcal/mol): -1636.960765485
Atomization enthalpy at 298.15 K (kcal/mol): -1645.850685488
Atomization free energy at 298.15 K (kcal/mol): -1519.656743061