Molecule SMILES: c1c(=O)[nH]nc(n1)N
Rotational constants A, B, C (GHz): 5.86686, 1.65498, 1.29218
Dipole moment mu (Debye): 3.4193
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 855.0013
Zero-point vibrational energy (Hartree): 0.086517
Internal energy at 0 K (Hartree): -410.871598
Internal energy at 298.15 K (Hartree): -410.865174
Enthalpy at 298.15 K (Hartree): -410.86423
Free energy at 298.15 K (Hartree): -410.902049
Heat capacity at 298.15 K (cal/mol K): 24.43
Atomization energy at 0 K (kcal/mol): -1211.197164003
Atomization energy at 298.15 K (kcal/mol): -1217.830561642
Atomization enthalpy at 298.15 K (kcal/mol): -1224.349125134
Atomization free energy at 298.15 K (kcal/mol): -1129.05811843