Molecule SMILES: CC#Cc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.53581, 0.97019, 0.76572
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1466.8273
Zero-point vibrational energy (Hartree): 0.136585
Internal energy at 0 K (Hartree): -380.885755
Internal energy at 298.15 K (Hartree): -380.876355
Enthalpy at 298.15 K (Hartree): -380.875411
Free energy at 298.15 K (Hartree): -380.920845
Heat capacity at 298.15 K (cal/mol K): 33.99
Atomization energy at 0 K (kcal/mol): -1749.7743335051
Atomization energy at 298.15 K (kcal/mol): -1758.9855381161
Atomization enthalpy at 298.15 K (kcal/mol): -1768.468454124
Atomization free energy at 298.15 K (kcal/mol): -1635.5494977441