Molecule SMILES: CC#Cc1cnnn1C
Rotational constants A, B, C (GHz): 3.78312, 0.98307, 0.78803
Dipole moment mu (Debye): 5.3035
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1417.6164
Zero-point vibrational energy (Hartree): 0.124132
Internal energy at 0 K (Hartree): -396.915453
Internal energy at 298.15 K (Hartree): -396.906307
Enthalpy at 298.15 K (Hartree): -396.905363
Free energy at 298.15 K (Hartree): -396.952317
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1619.8059244431
Atomization energy at 298.15 K (kcal/mol): -1628.2873360871
Atomization enthalpy at 298.15 K (kcal/mol): -1637.17725609
Atomization free energy at 298.15 K (kcal/mol): -1513.0716636151