Molecule SMILES: CCC1CC(C)C1C#C
Rotational constants A, B, C (GHz): 2.2597, 1.20808, 0.89934
Dipole moment mu (Debye): 0.6272
Isotropic polarizability alpha (Bohr^3): 91.91
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1417.5893
Zero-point vibrational energy (Hartree): 0.203904
Internal energy at 0 K (Hartree): -351.124623
Internal energy at 298.15 K (Hartree): -351.114324
Enthalpy at 298.15 K (Hartree): -351.11338
Free energy at 298.15 K (Hartree): -351.15982
Heat capacity at 298.15 K (cal/mol K): 38.672
Atomization energy at 0 K (kcal/mol): -2196.189256177
Atomization energy at 298.15 K (kcal/mol): -2210.1689016791
Atomization enthalpy at 298.15 K (kcal/mol): -2223.209793717
Atomization free energy at 298.15 K (kcal/mol): -2042.5348924011