Molecule SMILES: CC1CCC(C)C1C#C
Rotational constants A, B, C (GHz): 2.04221, 1.53515, 1.10363
Dipole moment mu (Debye): 0.6213
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1244.6944
Zero-point vibrational energy (Hartree): 0.205264
Internal energy at 0 K (Hartree): -351.149064
Internal energy at 298.15 K (Hartree): -351.139173
Enthalpy at 298.15 K (Hartree): -351.138229
Free energy at 298.15 K (Hartree): -351.183481
Heat capacity at 298.15 K (cal/mol K): 37.808
Atomization energy at 0 K (kcal/mol): -2211.5262036461
Atomization energy at 298.15 K (kcal/mol): -2225.7618728201
Atomization enthalpy at 298.15 K (kcal/mol): -2238.802764858
Atomization free energy at 298.15 K (kcal/mol): -2057.38238285