Molecule SMILES: C#Cc1c(c[nH]c1N)N
Rotational constants A, B, C (GHz): 2.01132, 1.88854, 0.97766
Dipole moment mu (Debye): 2.7072
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.1683
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1150.5166
Zero-point vibrational energy (Hartree): 0.124681
Internal energy at 0 K (Hartree): -396.929766
Internal energy at 298.15 K (Hartree): -396.920518
Enthalpy at 298.15 K (Hartree): -396.919573
Free energy at 298.15 K (Hartree): -396.963067
Heat capacity at 298.15 K (cal/mol K): 35.0
Atomization energy at 0 K (kcal/mol): -1628.78746076
Atomization energy at 298.15 K (kcal/mol): -1637.204866486
Atomization enthalpy at 298.15 K (kcal/mol): -1646.09415898
Atomization free energy at 298.15 K (kcal/mol): -1519.817385365