Molecule SMILES: CCC(C)(C)C(C)C#C
Rotational constants A, B, C (GHz): 2.57542, 1.07881, 0.93438
Dipole moment mu (Debye): 0.6069
Isotropic polarizability alpha (Bohr^3): 94.51
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1427.9393
Zero-point vibrational energy (Hartree): 0.22522
Internal energy at 0 K (Hartree): -352.335539
Internal energy at 298.15 K (Hartree): -352.323965
Enthalpy at 298.15 K (Hartree): -352.323021
Free energy at 298.15 K (Hartree): -352.37146
Heat capacity at 298.15 K (cal/mol K): 43.743
Atomization energy at 0 K (kcal/mol): -2328.198324507
Atomization energy at 298.15 K (kcal/mol): -2343.1550015221
Atomization enthalpy at 298.15 K (kcal/mol): -2357.38188557
Atomization free energy at 298.15 K (kcal/mol): -2161.6273154751