Molecule SMILES: c1c(=O)c(c(on1)N)N
Rotational constants A, B, C (GHz): 2.35188, 1.91998, 1.06147
Dipole moment mu (Debye): 3.9156
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1035.9195
Zero-point vibrational energy (Hartree): 0.101975
Internal energy at 0 K (Hartree): -470.002687
Internal energy at 298.15 K (Hartree): -469.994826
Enthalpy at 298.15 K (Hartree): -469.993882
Free energy at 298.15 K (Hartree): -470.034799
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1401.536958937
Atomization energy at 298.15 K (kcal/mol): -1409.04635914
Atomization enthalpy at 298.15 K (kcal/mol): -1416.750287133
Atomization free energy at 298.15 K (kcal/mol): -1304.679689769