Molecule SMILES: CC(C#C)N1C=CN=N1
Rotational constants A, B, C (GHz): 3.41528, 1.20695, 1.01599
Dipole moment mu (Debye): 4.3966
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1171.3798
Zero-point vibrational energy (Hartree): 0.124113
Internal energy at 0 K (Hartree): -396.891927
Internal energy at 298.15 K (Hartree): -396.883574
Enthalpy at 298.15 K (Hartree): -396.88263
Free energy at 298.15 K (Hartree): -396.925746
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1605.043147709
Atomization energy at 298.15 K (kcal/mol): -1614.0221739901
Atomization enthalpy at 298.15 K (kcal/mol): -1622.912093993
Atomization free energy at 298.15 K (kcal/mol): -1496.398121976