Molecule SMILES: Cn1cc(cnc1=O)N
Rotational constants A, B, C (GHz): 3.2639, 1.39825, 0.98617
Dipole moment mu (Debye): 6.5146
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1505
Electronic spatial extent r2 (Bohr^2): 1146.8868
Zero-point vibrational energy (Hartree): 0.125667
Internal energy at 0 K (Hartree): -434.122385
Internal energy at 298.15 K (Hartree): -434.113951
Enthalpy at 298.15 K (Hartree): -434.113007
Free energy at 298.15 K (Hartree): -434.155655
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1612.981764068
Atomization energy at 298.15 K (kcal/mol): -1621.909334611
Atomization enthalpy at 298.15 K (kcal/mol): -1630.799254614
Atomization free energy at 298.15 K (kcal/mol): -1503.736212222