Molecule SMILES: C#CCc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.07105, 1.2343, 0.97379
Dipole moment mu (Debye): 2.0022
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1207.4822
Zero-point vibrational energy (Hartree): 0.136414
Internal energy at 0 K (Hartree): -380.86586
Internal energy at 298.15 K (Hartree): -380.856961
Enthalpy at 298.15 K (Hartree): -380.856017
Free energy at 298.15 K (Hartree): -380.89933
Heat capacity at 298.15 K (cal/mol K): 33.894
Atomization energy at 0 K (kcal/mol): -1737.29004195
Atomization energy at 298.15 K (kcal/mol): -1746.81562857
Atomization enthalpy at 298.15 K (kcal/mol): -1756.298544578
Atomization free energy at 298.15 K (kcal/mol): -1622.048641609