Molecule SMILES: Cc1nc(n(n1)C=O)N
Rotational constants A, B, C (GHz): 2.57443, 1.47339, 0.94381
Dipole moment mu (Debye): 4.3138
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1181.7405
Zero-point vibrational energy (Hartree): 0.113269
Internal energy at 0 K (Hartree): -450.177646
Internal energy at 298.15 K (Hartree): -450.169229
Enthalpy at 298.15 K (Hartree): -450.168285
Free energy at 298.15 K (Hartree): -450.21079
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1499.054367573
Atomization energy at 298.15 K (kcal/mol): -1507.103425516
Atomization enthalpy at 298.15 K (kcal/mol): -1515.400349514
Atomization free energy at 298.15 K (kcal/mol): -1396.10712356