Molecule SMILES: Cn1c(nc(n1)CO)N
Rotational constants A, B, C (GHz): 3.48485, 1.12896, 0.87899
Dipole moment mu (Debye): 5.0588
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1294.7575
Zero-point vibrational energy (Hartree): 0.137342
Internal energy at 0 K (Hartree): -451.35099
Internal energy at 298.15 K (Hartree): -451.341796
Enthalpy at 298.15 K (Hartree): -451.340852
Free energy at 298.15 K (Hartree): -451.385504
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1607.486667755
Atomization energy at 298.15 K (kcal/mol): -1616.825256693
Atomization enthalpy at 298.15 K (kcal/mol): -1626.308172701
Atomization free energy at 298.15 K (kcal/mol): -1492.0281493