Molecule SMILES: CC1CCC11NC1C#C
Rotational constants A, B, C (GHz): 2.59024, 1.22122, 1.09985
Dipole moment mu (Debye): 1.688
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1230.3955
Zero-point vibrational energy (Hartree): 0.169576
Internal energy at 0 K (Hartree): -365.945163
Internal energy at 298.15 K (Hartree): -365.935955
Enthalpy at 298.15 K (Hartree): -365.935011
Free energy at 298.15 K (Hartree): -365.979223
Heat capacity at 298.15 K (cal/mol K): 35.069
Atomization energy at 0 K (kcal/mol): -1935.314939607
Atomization energy at 298.15 K (kcal/mol): -1947.312911687
Atomization enthalpy at 298.15 K (kcal/mol): -1958.57481571
Atomization free energy at 298.15 K (kcal/mol): -1800.6954338371