Molecule SMILES: C#Cc1c[nH]c(n1)N
Rotational constants A, B, C (GHz): 6.61201, 1.34839, 1.12244
Dipole moment mu (Debye): 4.0859
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 989.2742
Zero-point vibrational energy (Hartree): 0.0968
Internal energy at 0 K (Hartree): -357.651701
Internal energy at 298.15 K (Hartree): -357.644464
Enthalpy at 298.15 K (Hartree): -357.643519
Free energy at 298.15 K (Hartree): -357.682795
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1358.489841537
Atomization energy at 298.15 K (kcal/mol): -1365.502882121
Atomization enthalpy at 298.15 K (kcal/mol): -1372.613814109
Atomization free energy at 298.15 K (kcal/mol): -1270.632933956