Molecule SMILES: CC1(C(C1(C)C)C#C)C
Rotational constants A, B, C (GHz): 1.98466, 1.4017, 1.15482
Dipole moment mu (Debye): 0.9469
Isotropic polarizability alpha (Bohr^3): 93.71
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1260.3678
Zero-point vibrational energy (Hartree): 0.201381
Internal energy at 0 K (Hartree): -351.126773
Internal energy at 298.15 K (Hartree): -351.115572
Enthalpy at 298.15 K (Hartree): -351.114628
Free energy at 298.15 K (Hartree): -351.162026
Heat capacity at 298.15 K (cal/mol K): 41.923
Atomization energy at 0 K (kcal/mol): -2197.5384005271
Atomization energy at 298.15 K (kcal/mol): -2210.9520329111
Atomization enthalpy at 298.15 K (kcal/mol): -2223.992924949
Atomization free energy at 298.15 K (kcal/mol): -2043.9191772551