Molecule SMILES: CCC(CC)(C#C)C#C
Rotational constants A, B, C (GHz): 1.78019, 1.38094, 1.15442
Dipole moment mu (Debye): 0.5467
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1276.9619
Zero-point vibrational energy (Hartree): 0.178135
Internal energy at 0 K (Hartree): -349.893507
Internal energy at 298.15 K (Hartree): -349.882525
Enthalpy at 298.15 K (Hartree): -349.881581
Free energy at 298.15 K (Hartree): -349.928838
Heat capacity at 298.15 K (cal/mol K): 40.689
Atomization energy at 0 K (kcal/mol): -2051.504506047
Atomization energy at 298.15 K (kcal/mol): -2063.2784574141
Atomization enthalpy at 298.15 K (kcal/mol): -2075.133357442
Atomization free energy at 298.15 K (kcal/mol): -1911.305190249