Molecule SMILES: CC#Cc1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 6.06588, 0.76008, 0.67891
Dipole moment mu (Debye): 2.9464
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1628.8427
Zero-point vibrational energy (Hartree): 0.125127
Internal energy at 0 K (Hartree): -396.949788
Internal energy at 298.15 K (Hartree): -396.940661
Enthalpy at 298.15 K (Hartree): -396.939717
Free energy at 298.15 K (Hartree): -396.985316
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -1641.351445958
Atomization energy at 298.15 K (kcal/mol): -1649.844780273
Atomization enthalpy at 298.15 K (kcal/mol): -1658.734700276
Atomization free energy at 298.15 K (kcal/mol): -1533.7788331061