Molecule SMILES: CC1C=CC2NC12C#C
Rotational constants A, B, C (GHz): 2.55589, 1.5811, 1.21898
Dipole moment mu (Debye): 1.0246
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1076.6167
Zero-point vibrational energy (Hartree): 0.147462
Internal energy at 0 K (Hartree): -364.763522
Internal energy at 298.15 K (Hartree): -364.75528
Enthalpy at 298.15 K (Hartree): -364.754336
Free energy at 298.15 K (Hartree): -364.795915
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1821.6761972521
Atomization energy at 298.15 K (kcal/mol): -1832.5032375381
Atomization enthalpy at 298.15 K (kcal/mol): -1842.579149551
Atomization free energy at 298.15 K (kcal/mol): -1699.381595751