Molecule SMILES: CC(=O)C#CCCCO
Rotational constants A, B, C (GHz): 5.55221, 0.45821, 0.42775
Dipole moment mu (Debye): 4.8459
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 2477.2395
Zero-point vibrational energy (Hartree): 0.155529
Internal energy at 0 K (Hartree): -423.014759
Internal energy at 298.15 K (Hartree): -423.003603
Enthalpy at 298.15 K (Hartree): -423.002659
Free energy at 298.15 K (Hartree): -423.054302
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -1854.5821417031
Atomization energy at 298.15 K (kcal/mol): -1864.468545998
Atomization enthalpy at 298.15 K (kcal/mol): -1875.137454016
Atomization free energy at 298.15 K (kcal/mol): -1729.8848082411