Molecule SMILES: C#CCc1[nH]ncn1
Rotational constants A, B, C (GHz): 6.23685, 1.4105, 1.15847
Dipole moment mu (Debye): 2.8056
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 955.095
Zero-point vibrational energy (Hartree): 0.097105
Internal energy at 0 K (Hartree): -357.636682
Internal energy at 298.15 K (Hartree): -357.62973
Enthalpy at 298.15 K (Hartree): -357.628786
Free energy at 298.15 K (Hartree): -357.668656
Heat capacity at 298.15 K (cal/mol K): 24.953
Atomization energy at 0 K (kcal/mol): -1349.065283866
Atomization energy at 298.15 K (kcal/mol): -1356.257164515
Atomization enthalpy at 298.15 K (kcal/mol): -1363.368724012
Atomization free energy at 298.15 K (kcal/mol): -1261.760584205