Molecule SMILES: C#Cc1cnc[nH]1
Rotational constants A, B, C (GHz): 9.56141, 1.96898, 1.63275
Dipole moment mu (Debye): 3.156
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 695.7367
Zero-point vibrational energy (Hartree): 0.080209
Internal energy at 0 K (Hartree): -302.306196
Internal energy at 298.15 K (Hartree): -302.300429
Enthalpy at 298.15 K (Hartree): -302.299484
Free energy at 298.15 K (Hartree): -302.335569
Heat capacity at 298.15 K (cal/mol K): 21.461
Atomization energy at 0 K (kcal/mol): -1194.477186698
Atomization energy at 298.15 K (kcal/mol): -1200.6355600241
Atomization enthalpy at 298.15 K (kcal/mol): -1206.561127511
Atomization free energy at 298.15 K (kcal/mol): -1121.6610423381