Molecule SMILES: CC1=CC2NC2(C1)C#C
Rotational constants A, B, C (GHz): 3.71111, 1.16134, 0.99505
Dipole moment mu (Debye): 1.0081
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1227.7299
Zero-point vibrational energy (Hartree): 0.147052
Internal energy at 0 K (Hartree): -364.770136
Internal energy at 298.15 K (Hartree): -364.761753
Enthalpy at 298.15 K (Hartree): -364.760808
Free energy at 298.15 K (Hartree): -364.802732
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1825.826541778
Atomization energy at 298.15 K (kcal/mol): -1836.565103295
Atomization enthalpy at 298.15 K (kcal/mol): -1846.640387799
Atomization free energy at 298.15 K (kcal/mol): -1703.659324604