Molecule SMILES: CCn1c(ccn1)C#C
Rotational constants A, B, C (GHz): 1.99705, 1.81507, 1.02206
Dipole moment mu (Debye): 1.7679
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1162.3177
Zero-point vibrational energy (Hartree): 0.136419
Internal energy at 0 K (Hartree): -380.869139
Internal energy at 298.15 K (Hartree): -380.860553
Enthalpy at 298.15 K (Hartree): -380.859609
Free energy at 298.15 K (Hartree): -380.903095
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1739.347643961
Atomization energy at 298.15 K (kcal/mol): -1749.069640898
Atomization enthalpy at 298.15 K (kcal/mol): -1758.552556906
Atomization free energy at 298.15 K (kcal/mol): -1624.4112129941