Molecule SMILES: CNc1c[nH]cc1C#C
Rotational constants A, B, C (GHz): 2.09567, 1.61229, 0.91987
Dipole moment mu (Debye): 2.2092
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1238.4107
Zero-point vibrational energy (Hartree): 0.136188
Internal energy at 0 K (Hartree): -380.868973
Internal energy at 298.15 K (Hartree): -380.86
Enthalpy at 298.15 K (Hartree): -380.859056
Free energy at 298.15 K (Hartree): -380.902463
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1739.243477467
Atomization energy at 298.15 K (kcal/mol): -1748.722628421
Atomization enthalpy at 298.15 K (kcal/mol): -1758.205544429
Atomization free energy at 298.15 K (kcal/mol): -1624.014627306