Molecule SMILES: CCC1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.85306, 1.17641, 1.06709
Dipole moment mu (Debye): 0.9336
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1210.7859
Zero-point vibrational energy (Hartree): 0.174529
Internal energy at 0 K (Hartree): -311.833708
Internal energy at 298.15 K (Hartree): -311.82423
Enthalpy at 298.15 K (Hartree): -311.823286
Free energy at 298.15 K (Hartree): -311.867524
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1917.828146304
Atomization energy at 298.15 K (kcal/mol): -1929.6566909541
Atomization enthalpy at 298.15 K (kcal/mol): -1940.919222486
Atomization free energy at 298.15 K (kcal/mol): -1785.805272776