Molecule SMILES: C#Cc1c[nH]nc1
Rotational constants A, B, C (GHz): 9.55607, 1.92129, 1.59967
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 706.3058
Zero-point vibrational energy (Hartree): 0.08027
Internal energy at 0 K (Hartree): -302.288055
Internal energy at 298.15 K (Hartree): -302.282301
Enthalpy at 298.15 K (Hartree): -302.281357
Free energy at 298.15 K (Hartree): -302.31742
Heat capacity at 298.15 K (cal/mol K): 21.484
Atomization energy at 0 K (kcal/mol): -1183.093545929
Atomization energy at 298.15 K (kcal/mol): -1189.2600768721
Atomization enthalpy at 298.15 K (kcal/mol): -1195.186271868
Atomization free energy at 298.15 K (kcal/mol): -1110.2723814971