Molecule SMILES: C#Cc1c[nH]cn1
Rotational constants A, B, C (GHz): 9.45643, 1.98007, 1.63725
Dipole moment mu (Debye): 4.1333
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 696.2961
Zero-point vibrational energy (Hartree): 0.080033
Internal energy at 0 K (Hartree): -302.303791
Internal energy at 298.15 K (Hartree): -302.298031
Enthalpy at 298.15 K (Hartree): -302.297086
Free energy at 298.15 K (Hartree): -302.333127
Heat capacity at 298.15 K (cal/mol K): 21.6
Atomization energy at 0 K (kcal/mol): -1192.968027553
Atomization energy at 298.15 K (kcal/mol): -1199.130793442
Atomization enthalpy at 298.15 K (kcal/mol): -1205.056360929
Atomization free energy at 298.15 K (kcal/mol): -1120.12866536