Molecule SMILES: CC(C#C)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.26501, 1.10986, 0.96298
Dipole moment mu (Debye): 2.4962
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1248.8843
Zero-point vibrational energy (Hartree): 0.136493
Internal energy at 0 K (Hartree): -380.857752
Internal energy at 298.15 K (Hartree): -380.849101
Enthalpy at 298.15 K (Hartree): -380.848157
Free energy at 298.15 K (Hartree): -380.892152
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1732.2021989781
Atomization energy at 298.15 K (kcal/mol): -1741.8834078301
Atomization enthalpy at 298.15 K (kcal/mol): -1751.366323838
Atomization free energy at 298.15 K (kcal/mol): -1617.5443820071