Molecule SMILES: CC(C#C)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.30981, 1.14705, 0.96934
Dipole moment mu (Debye): 2.2369
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1233.9156
Zero-point vibrational energy (Hartree): 0.136405
Internal energy at 0 K (Hartree): -380.861481
Internal energy at 298.15 K (Hartree): -380.852852
Enthalpy at 298.15 K (Hartree): -380.851908
Free energy at 298.15 K (Hartree): -380.895639
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1734.5421800391
Atomization energy at 298.15 K (kcal/mol): -1744.237194089
Atomization enthalpy at 298.15 K (kcal/mol): -1753.720110097
Atomization free energy at 298.15 K (kcal/mol): -1619.7325058901