Molecule SMILES: Cc1c(n[nH]c(=O)n1)N
Rotational constants A, B, C (GHz): 3.08596, 1.46677, 1.00171
Dipole moment mu (Debye): 5.7391
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1115.2857
Zero-point vibrational energy (Hartree): 0.11403
Internal energy at 0 K (Hartree): -450.168597
Internal energy at 298.15 K (Hartree): -450.160587
Enthalpy at 298.15 K (Hartree): -450.159643
Free energy at 298.15 K (Hartree): -450.201096
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1493.376038632
Atomization energy at 298.15 K (kcal/mol): -1501.680492738
Atomization enthalpy at 298.15 K (kcal/mol): -1509.9774167361
Atomization free energy at 298.15 K (kcal/mol): -1390.024051314