Molecule SMILES: CC1(C)CC2CC12C#C
Rotational constants A, B, C (GHz): 2.21495, 1.58111, 1.25522
Dipole moment mu (Debye): 0.7081
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1132.674
Zero-point vibrational energy (Hartree): 0.180559
Internal energy at 0 K (Hartree): -349.905902
Internal energy at 298.15 K (Hartree): -349.896638
Enthalpy at 298.15 K (Hartree): -349.895694
Free energy at 298.15 K (Hartree): -349.938999
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -2059.2824801021
Atomization energy at 298.15 K (kcal/mol): -2072.1344919311
Atomization enthalpy at 298.15 K (kcal/mol): -2083.989391959
Atomization free energy at 298.15 K (kcal/mol): -1917.6813091981