Molecule SMILES: CC1CC1C#CC1CN1
Rotational constants A, B, C (GHz): 3.85834, 0.72449, 0.66217
Dipole moment mu (Debye): 2.1823
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1747.5432
Zero-point vibrational energy (Hartree): 0.170815
Internal energy at 0 K (Hartree): -365.947965
Internal energy at 298.15 K (Hartree): -365.938458
Enthalpy at 298.15 K (Hartree): -365.937513
Free energy at 298.15 K (Hartree): -365.983802
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -1937.0732198251
Atomization energy at 298.15 K (kcal/mol): -1948.8835667141
Atomization enthalpy at 298.15 K (kcal/mol): -1960.144843228
Atomization free energy at 298.15 K (kcal/mol): -1803.5687975481