Molecule SMILES: c1c([nH]c(c1N)N)C=O
Rotational constants A, B, C (GHz): 3.61675, 1.10978, 0.85383
Dipole moment mu (Debye): 4.2063
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1283.1788
Zero-point vibrational energy (Hartree): 0.126126
Internal energy at 0 K (Hartree): -434.116792
Internal energy at 298.15 K (Hartree): -434.108197
Enthalpy at 298.15 K (Hartree): -434.107253
Free energy at 298.15 K (Hartree): -434.149825
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1609.472106231
Atomization energy at 298.15 K (kcal/mol): -1618.298647825
Atomization enthalpy at 298.15 K (kcal/mol): -1627.188567828
Atomization free energy at 298.15 K (kcal/mol): -1500.077834752