Molecule SMILES: C#CCc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 3.84856, 0.9359, 0.80433
Dipole moment mu (Debye): 2.0646
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1408.4475
Zero-point vibrational energy (Hartree): 0.136127
Internal energy at 0 K (Hartree): -380.867092
Internal energy at 298.15 K (Hartree): -380.858008
Enthalpy at 298.15 K (Hartree): -380.857064
Free energy at 298.15 K (Hartree): -380.901641
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1738.063133038
Atomization energy at 298.15 K (kcal/mol): -1747.472630493
Atomization enthalpy at 298.15 K (kcal/mol): -1756.955546501
Atomization free energy at 298.15 K (kcal/mol): -1623.498814908