Molecule SMILES: Cn1cc(c(c1)N)C#C
Rotational constants A, B, C (GHz): 3.11627, 1.23251, 0.88916
Dipole moment mu (Debye): 2.6716
Isotropic polarizability alpha (Bohr^3): 88.36
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1279.4993
Zero-point vibrational energy (Hartree): 0.135616
Internal energy at 0 K (Hartree): -380.872936
Internal energy at 298.15 K (Hartree): -380.863579
Enthalpy at 298.15 K (Hartree): -380.862635
Free energy at 298.15 K (Hartree): -380.907676
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1741.730295634
Atomization energy at 298.15 K (kcal/mol): -1750.968483132
Atomization enthalpy at 298.15 K (kcal/mol): -1760.45139914
Atomization free energy at 298.15 K (kcal/mol): -1627.285831723