Molecule SMILES: C#CC1C2CCCN12
Rotational constants A, B, C (GHz): 3.2697, 1.96761, 1.79758
Dipole moment mu (Debye): 1.3758
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 827.6888
Zero-point vibrational energy (Hartree): 0.143496
Internal energy at 0 K (Hartree): -326.675969
Internal energy at 298.15 K (Hartree): -326.668838
Enthalpy at 298.15 K (Hartree): -326.667894
Free energy at 298.15 K (Hartree): -326.707104
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1670.5839527231
Atomization energy at 298.15 K (kcal/mol): -1681.2189752551
Atomization enthalpy at 298.15 K (kcal/mol): -1690.702518772
Atomization free energy at 298.15 K (kcal/mol): -1556.6270633051