Molecule SMILES: Cn1c(=O)cc(cn1)N
Rotational constants A, B, C (GHz): 3.33121, 1.38556, 0.98514
Dipole moment mu (Debye): 4.422
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1149.8447
Zero-point vibrational energy (Hartree): 0.125788
Internal energy at 0 K (Hartree): -434.112865
Internal energy at 298.15 K (Hartree): -434.104649
Enthalpy at 298.15 K (Hartree): -434.103704
Free energy at 298.15 K (Hartree): -434.145532
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1607.007878388
Atomization energy at 298.15 K (kcal/mol): -1616.072245893
Atomization enthalpy at 298.15 K (kcal/mol): -1624.961538387
Atomization free energy at 298.15 K (kcal/mol): -1497.383938615