Molecule SMILES: COCCCC#CCO
Rotational constants A, B, C (GHz): 7.45759, 0.38523, 0.37877
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 2848.7969
Zero-point vibrational energy (Hartree): 0.179216
Internal energy at 0 K (Hartree): -424.177276
Internal energy at 298.15 K (Hartree): -424.165667
Enthalpy at 298.15 K (Hartree): -424.164723
Free energy at 298.15 K (Hartree): -424.217127
Heat capacity at 298.15 K (cal/mol K): 38.417
Atomization energy at 0 K (kcal/mol): -1956.2204019421
Atomization energy at 298.15 K (kcal/mol): -1967.5996501481
Atomization enthalpy at 298.15 K (kcal/mol): -1979.454550176
Atomization free energy at 298.15 K (kcal/mol): -1818.3453794801