Molecule SMILES: CC(C)C(C)(C)CC#C
Rotational constants A, B, C (GHz): 2.82378, 0.99018, 0.89483
Dipole moment mu (Debye): 0.6956
Isotropic polarizability alpha (Bohr^3): 94.58
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1467.8044
Zero-point vibrational energy (Hartree): 0.225175
Internal energy at 0 K (Hartree): -352.335431
Internal energy at 298.15 K (Hartree): -352.323917
Enthalpy at 298.15 K (Hartree): -352.322973
Free energy at 298.15 K (Hartree): -352.371474
Heat capacity at 298.15 K (cal/mol K): 43.678
Atomization energy at 0 K (kcal/mol): -2328.1305535351
Atomization energy at 298.15 K (kcal/mol): -2343.1248810901
Atomization enthalpy at 298.15 K (kcal/mol): -2357.351765138
Atomization free energy at 298.15 K (kcal/mol): -2161.636100601