Molecule SMILES: C#Cc1c(cccn1)N
Rotational constants A, B, C (GHz): 3.04128, 1.5463, 1.02588
Dipole moment mu (Debye): 3.2978
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1094.8881
Zero-point vibrational energy (Hartree): 0.114087
Internal energy at 0 K (Hartree): -379.700478
Internal energy at 298.15 K (Hartree): -379.692791
Enthalpy at 298.15 K (Hartree): -379.691847
Free energy at 298.15 K (Hartree): -379.73231
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1633.853968426
Atomization energy at 298.15 K (kcal/mol): -1642.362990466
Atomization enthalpy at 298.15 K (kcal/mol): -1650.659914464
Atomization free energy at 298.15 K (kcal/mol): -1530.955670115