Molecule SMILES: CCC(C#C)(C#C)C#C
Rotational constants A, B, C (GHz): 1.68505, 1.43957, 1.27004
Dipole moment mu (Debye): 0.5305
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1183.1351
Zero-point vibrational energy (Hartree): 0.13054
Internal energy at 0 K (Hartree): -347.439865
Internal energy at 298.15 K (Hartree): -347.429537
Enthalpy at 298.15 K (Hartree): -347.428593
Free energy at 298.15 K (Hartree): -347.474541
Heat capacity at 298.15 K (cal/mol K): 38.164
Atomization energy at 0 K (kcal/mol): -1767.525308097
Atomization energy at 298.15 K (kcal/mol): -1776.1554393741
Atomization enthalpy at 298.15 K (kcal/mol): -1785.638355382
Atomization free energy at 298.15 K (kcal/mol): -1653.656897448