Molecule SMILES: c1nc([nH]c(=O)n1)N
Rotational constants A, B, C (GHz): 4.15302, 2.01344, 1.35655
Dipole moment mu (Debye): 6.658
Isotropic polarizability alpha (Bohr^3): 59.32
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 818.4116
Zero-point vibrational energy (Hartree): 0.086949
Internal energy at 0 K (Hartree): -410.920972
Internal energy at 298.15 K (Hartree): -410.91446
Enthalpy at 298.15 K (Hartree): -410.913516
Free energy at 298.15 K (Hartree): -410.951614
Heat capacity at 298.15 K (cal/mol K): 24.215
Atomization energy at 0 K (kcal/mol): -1242.179793369
Atomization energy at 298.15 K (kcal/mol): -1248.757970216
Atomization enthalpy at 298.15 K (kcal/mol): -1255.276533708
Atomization free energy at 298.15 K (kcal/mol): -1160.160602015