Molecule SMILES: CC(C)(C)C#C
Rotational constants A, B, C (GHz): 4.51049, 2.68409, 2.68378
Dipole moment mu (Debye): 0.6082
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 624.7654
Zero-point vibrational energy (Hartree): 0.140054
Internal energy at 0 K (Hartree): -234.476516
Internal energy at 298.15 K (Hartree): -234.468849
Enthalpy at 298.15 K (Hartree): -234.467905
Free energy at 298.15 K (Hartree): -234.506959
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1501.725673386
Atomization energy at 298.15 K (kcal/mol): -1511.135170841
Atomization enthalpy at 298.15 K (kcal/mol): -1520.026973371
Atomization free energy at 298.15 K (kcal/mol): -1399.211410583