Molecule SMILES: CC1CC2C1C2(C)C#C
Rotational constants A, B, C (GHz): 3.43383, 1.07762, 0.99318
Dipole moment mu (Debye): 0.9257
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1308.7109
Zero-point vibrational energy (Hartree): 0.180898
Internal energy at 0 K (Hartree): -349.898691
Internal energy at 298.15 K (Hartree): -349.889392
Enthalpy at 298.15 K (Hartree): -349.888447
Free energy at 298.15 K (Hartree): -349.932047
Heat capacity at 298.15 K (cal/mol K): 36.355
Atomization energy at 0 K (kcal/mol): -2054.757512703
Atomization energy at 298.15 K (kcal/mol): -2067.5875617171
Atomization enthalpy at 298.15 K (kcal/mol): -2079.441834236
Atomization free energy at 298.15 K (kcal/mol): -1913.3188666301