Molecule SMILES: COCCCCC#C
Rotational constants A, B, C (GHz): 11.93021, 0.56363, 0.54735
Dipole moment mu (Debye): 1.034
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1990.1095
Zero-point vibrational energy (Hartree): 0.174231
Internal energy at 0 K (Hartree): -348.964278
Internal energy at 298.15 K (Hartree): -348.954154
Enthalpy at 298.15 K (Hartree): -348.95321
Free energy at 298.15 K (Hartree): -349.000126
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1863.086143671
Atomization energy at 298.15 K (kcal/mol): -1874.508689998
Atomization enthalpy at 298.15 K (kcal/mol): -1885.77122153
Atomization free energy at 298.15 K (kcal/mol): -1732.082344759