Molecule SMILES: CC#Cc1cnn(c1)C
Rotational constants A, B, C (GHz): 6.57456, 0.72639, 0.65956
Dipole moment mu (Debye): 2.2693
Isotropic polarizability alpha (Bohr^3): 90.85
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1699.6274
Zero-point vibrational energy (Hartree): 0.136044
Internal energy at 0 K (Hartree): -380.877308
Internal energy at 298.15 K (Hartree): -380.867878
Enthalpy at 298.15 K (Hartree): -380.866933
Free energy at 298.15 K (Hartree): -380.915236
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1744.4737649821
Atomization energy at 298.15 K (kcal/mol): -1753.6661443231
Atomization enthalpy at 298.15 K (kcal/mol): -1763.148432822
Atomization free energy at 298.15 K (kcal/mol): -1632.0297997631