Molecule SMILES: Cc1c([nH]nn1)NC=O
Rotational constants A, B, C (GHz): 3.21674, 1.30787, 0.93526
Dipole moment mu (Debye): 5.6267
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1178.0512
Zero-point vibrational energy (Hartree): 0.113863
Internal energy at 0 K (Hartree): -450.15814
Internal energy at 298.15 K (Hartree): -450.14995
Enthalpy at 298.15 K (Hartree): -450.149006
Free energy at 298.15 K (Hartree): -450.191611
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1486.814177019
Atomization energy at 298.15 K (kcal/mol): -1495.005679505
Atomization enthalpy at 298.15 K (kcal/mol): -1503.302603503
Atomization free energy at 298.15 K (kcal/mol): -1384.072128449