Molecule SMILES: COCCCCO
Rotational constants A, B, C (GHz): 14.60084, 0.7521, 0.73158
Dipole moment mu (Debye): 0.3886
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1530.448
Zero-point vibrational energy (Hartree): 0.169764
Internal energy at 0 K (Hartree): -348.039301
Internal energy at 298.15 K (Hartree): -348.029979
Enthalpy at 298.15 K (Hartree): -348.029034
Free energy at 298.15 K (Hartree): -348.073798
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1677.3359495631
Atomization energy at 298.15 K (kcal/mol): -1688.371950346
Atomization enthalpy at 298.15 K (kcal/mol): -1699.041485873
Atomization free energy at 298.15 K (kcal/mol): -1554.355480725