Molecule SMILES: CCC#Cc1ccn[nH]1
Rotational constants A, B, C (GHz): 6.69806, 0.66003, 0.60533
Dipole moment mu (Debye): 2.9102
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1815.8344
Zero-point vibrational energy (Hartree): 0.137593
Internal energy at 0 K (Hartree): -380.877458
Internal energy at 298.15 K (Hartree): -380.868739
Enthalpy at 298.15 K (Hartree): -380.867795
Free energy at 298.15 K (Hartree): -380.912486
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1744.5678913321
Atomization energy at 298.15 K (kcal/mol): -1754.2064295721
Atomization enthalpy at 298.15 K (kcal/mol): -1763.68934558
Atomization free energy at 298.15 K (kcal/mol): -1630.3041500131