Molecule SMILES: CC#Cc1ccn(n1)C
Rotational constants A, B, C (GHz): 5.83616, 0.76363, 0.68105
Dipole moment mu (Debye): 1.9459
Isotropic polarizability alpha (Bohr^3): 91.02
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1656.5399
Zero-point vibrational energy (Hartree): 0.135875
Internal energy at 0 K (Hartree): -380.876006
Internal energy at 298.15 K (Hartree): -380.86658
Enthalpy at 298.15 K (Hartree): -380.865636
Free energy at 298.15 K (Hartree): -380.913783
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1743.656748264
Atomization energy at 298.15 K (kcal/mol): -1752.851637641
Atomization enthalpy at 298.15 K (kcal/mol): -1762.334553649
Atomization free energy at 298.15 K (kcal/mol): -1631.1180291861