Molecule SMILES: c1c(nnc(n1)N)C=O
Rotational constants A, B, C (GHz): 5.43414, 1.07512, 0.89755
Dipole moment mu (Debye): 5.5554
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1188.0763
Zero-point vibrational energy (Hartree): 0.089773
Internal energy at 0 K (Hartree): -448.952305
Internal energy at 298.15 K (Hartree): -448.94456
Enthalpy at 298.15 K (Hartree): -448.943615
Free energy at 298.15 K (Hartree): -448.984979
Heat capacity at 298.15 K (cal/mol K): 27.596
Atomization energy at 0 K (kcal/mol): -1357.993481918
Atomization energy at 298.15 K (kcal/mol): -1364.6871204211
Atomization enthalpy at 298.15 K (kcal/mol): -1371.7974249
Atomization free energy at 298.15 K (kcal/mol): -1268.122270447