Molecule SMILES: Cn1c(noc1=O)C#N
Rotational constants A, B, C (GHz): 3.48019, 1.38549, 0.99725
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1065.2916
Zero-point vibrational energy (Hartree): 0.077557
Internal energy at 0 K (Hartree): -468.827092
Internal energy at 298.15 K (Hartree): -468.819251
Enthalpy at 298.15 K (Hartree): -468.818306
Free energy at 298.15 K (Hartree): -468.860163
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1291.692135996
Atomization energy at 298.15 K (kcal/mol): -1297.436980891
Atomization enthalpy at 298.15 K (kcal/mol): -1303.954289365
Atomization free energy at 298.15 K (kcal/mol): -1208.807609731