Molecule SMILES: CN1CC1C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.21792, 1.44287, 1.18758
Dipole moment mu (Debye): 1.1227
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1166.8454
Zero-point vibrational energy (Hartree): 0.169022
Internal energy at 0 K (Hartree): -365.928095
Internal energy at 298.15 K (Hartree): -365.918744
Enthalpy at 298.15 K (Hartree): -365.917799
Free energy at 298.15 K (Hartree): -365.962036
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1924.604615995
Atomization energy at 298.15 K (kcal/mol): -1936.5128542881
Atomization enthalpy at 298.15 K (kcal/mol): -1947.774130802
Atomization free energy at 298.15 K (kcal/mol): -1789.910436654