Molecule SMILES: CC(CC(C)(C)C)C#C
Rotational constants A, B, C (GHz): 2.27137, 1.05409, 0.87599
Dipole moment mu (Debye): 0.5787
Isotropic polarizability alpha (Bohr^3): 94.53
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1505.4627
Zero-point vibrational energy (Hartree): 0.224945
Internal energy at 0 K (Hartree): -352.337917
Internal energy at 298.15 K (Hartree): -352.32636
Enthalpy at 298.15 K (Hartree): -352.325416
Free energy at 298.15 K (Hartree): -352.374681
Heat capacity at 298.15 K (cal/mol K): 43.625
Atomization energy at 0 K (kcal/mol): -2329.690540909
Atomization energy at 298.15 K (kcal/mol): -2344.6578855771
Atomization enthalpy at 298.15 K (kcal/mol): -2358.884769625
Atomization free energy at 298.15 K (kcal/mol): -2163.6485219641