Molecule SMILES: C#CC12C3C4CC1N2C34
Rotational constants A, B, C (GHz): 4.07695, 1.47178, 1.36335
Dipole moment mu (Debye): 2.0161
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 963.0482
Zero-point vibrational energy (Hartree): 0.125248
Internal energy at 0 K (Hartree): -363.521446
Internal energy at 298.15 K (Hartree): -363.514808
Enthalpy at 298.15 K (Hartree): -363.513864
Free energy at 298.15 K (Hartree): -363.552213
Heat capacity at 298.15 K (cal/mol K): 27.574
Atomization energy at 0 K (kcal/mol): -1670.1139484821
Atomization energy at 298.15 K (kcal/mol): -1680.1704077161
Atomization enthalpy at 298.15 K (kcal/mol): -1689.060327719
Atomization free energy at 298.15 K (kcal/mol): -1560.1699791191