Molecule SMILES: C#CC1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.1818, 1.52578, 1.46906
Dipole moment mu (Debye): 1.29
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 971.2425
Zero-point vibrational energy (Hartree): 0.149109
Internal energy at 0 K (Hartree): -364.712157
Internal energy at 298.15 K (Hartree): -364.705081
Enthalpy at 298.15 K (Hartree): -364.704137
Free energy at 298.15 K (Hartree): -364.743456
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1789.444197467
Atomization energy at 298.15 K (kcal/mol): -1801.0029132471
Atomization enthalpy at 298.15 K (kcal/mol): -1811.07882526
Atomization free energy at 298.15 K (kcal/mol): -1666.46310112