Molecule SMILES: c1c(c(=O)cncn1)N
Rotational constants A, B, C (GHz): 2.80808, 1.72129, 1.06715
Dipole moment mu (Debye): 3.3411
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1377
Electronic spatial extent r2 (Bohr^2): 1033.1946
Zero-point vibrational energy (Hartree): 0.102535
Internal energy at 0 K (Hartree): -432.898332
Internal energy at 298.15 K (Hartree): -432.890806
Enthalpy at 298.15 K (Hartree): -432.889861
Free energy at 298.15 K (Hartree): -432.930699
Heat capacity at 298.15 K (cal/mol K): 27.99
Atomization energy at 0 K (kcal/mol): -1472.729110005
Atomization energy at 298.15 K (kcal/mol): -1480.449353232
Atomization enthalpy at 298.15 K (kcal/mol): -1488.152653716
Atomization free energy at 298.15 K (kcal/mol): -1376.287879304