Molecule SMILES: Cn1c(ccc1N)C#C
Rotational constants A, B, C (GHz): 3.34191, 1.3242, 0.95633
Dipole moment mu (Debye): 2.6842
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1191.1018
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -380.876122
Internal energy at 298.15 K (Hartree): -380.866963
Enthalpy at 298.15 K (Hartree): -380.866019
Free energy at 298.15 K (Hartree): -380.909754
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1743.729539308
Atomization energy at 298.15 K (kcal/mol): -1753.091973588
Atomization enthalpy at 298.15 K (kcal/mol): -1762.574889596
Atomization free energy at 298.15 K (kcal/mol): -1628.589795425