Molecule SMILES: Cn1cnc(cc1=O)N
Rotational constants A, B, C (GHz): 3.3778, 1.38738, 0.98993
Dipole moment mu (Debye): 3.011
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1143.2901
Zero-point vibrational energy (Hartree): 0.126568
Internal energy at 0 K (Hartree): -434.149548
Internal energy at 298.15 K (Hartree): -434.14141
Enthalpy at 298.15 K (Hartree): -434.140466
Free energy at 298.15 K (Hartree): -434.182144
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1630.026791035
Atomization energy at 298.15 K (kcal/mol): -1639.140104242
Atomization enthalpy at 298.15 K (kcal/mol): -1648.030024245
Atomization free energy at 298.15 K (kcal/mol): -1520.358298123