Molecule SMILES: CC(CN1CC1C)C#C
Rotational constants A, B, C (GHz): 3.1854, 0.86378, 0.7278
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1611.3082
Zero-point vibrational energy (Hartree): 0.191537
Internal energy at 0 K (Hartree): -367.151917
Internal energy at 298.15 K (Hartree): -367.141475
Enthalpy at 298.15 K (Hartree): -367.140531
Free energy at 298.15 K (Hartree): -367.187658
Heat capacity at 298.15 K (cal/mol K): 38.574
Atomization energy at 0 K (kcal/mol): -2064.712315479
Atomization energy at 298.15 K (kcal/mol): -2077.7130469411
Atomization enthalpy at 298.15 K (kcal/mol): -2090.160942974
Atomization free energy at 298.15 K (kcal/mol): -1917.776690566