Molecule SMILES: COCCCC#CC#C
Rotational constants A, B, C (GHz): 9.50881, 0.41272, 0.39949
Dipole moment mu (Debye): 1.9514
Isotropic polarizability alpha (Bohr^3): 96.18
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 2630.5453
Zero-point vibrational energy (Hartree): 0.155742
Internal energy at 0 K (Hartree): -385.828272
Internal energy at 298.15 K (Hartree): -385.817486
Enthalpy at 298.15 K (Hartree): -385.816542
Free energy at 298.15 K (Hartree): -385.865499
Heat capacity at 298.15 K (cal/mol K): 37.018
Atomization energy at 0 K (kcal/mol): -1874.2357235831
Atomization energy at 298.15 K (kcal/mol): -1884.354933717
Atomization enthalpy at 298.15 K (kcal/mol): -1895.023841735
Atomization free energy at 298.15 K (kcal/mol): -1748.3411029491