Molecule SMILES: COCC#CC#CCO
Rotational constants A, B, C (GHz): 11.05162, 0.3733, 0.37166
Dipole moment mu (Debye): 1.4185
Isotropic polarizability alpha (Bohr^3): 96.05
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 2869.6276
Zero-point vibrational energy (Hartree): 0.132556
Internal energy at 0 K (Hartree): -421.747985
Internal energy at 298.15 K (Hartree): -421.737201
Enthalpy at 298.15 K (Hartree): -421.736257
Free energy at 298.15 K (Hartree): -421.786211
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1687.5216756511
Atomization energy at 298.15 K (kcal/mol): -1695.8644078061
Atomization enthalpy at 298.15 K (kcal/mol): -1705.347323814
Atomization free energy at 298.15 K (kcal/mol): -1575.3688746081