Molecule SMILES: CCC1(CC1C)C#C
Rotational constants A, B, C (GHz): 2.46596, 1.71823, 1.23862
Dipole moment mu (Debye): 0.8715
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1086.9273
Zero-point vibrational energy (Hartree): 0.174738
Internal energy at 0 K (Hartree): -311.833738
Internal energy at 298.15 K (Hartree): -311.824345
Enthalpy at 298.15 K (Hartree): -311.823401
Free energy at 298.15 K (Hartree): -311.867276
Heat capacity at 298.15 K (cal/mol K): 35.107
Atomization energy at 0 K (kcal/mol): -1917.846971574
Atomization energy at 298.15 K (kcal/mol): -1929.7288544891
Atomization enthalpy at 298.15 K (kcal/mol): -1940.991386021
Atomization free energy at 298.15 K (kcal/mol): -1785.649650544