Molecule SMILES: C#CCC(=O)C#CCO
Rotational constants A, B, C (GHz): 5.1501, 0.58896, 0.53197
Dipole moment mu (Debye): 3.8749
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1960.7328
Zero-point vibrational energy (Hartree): 0.107876
Internal energy at 0 K (Hartree): -420.561675
Internal energy at 298.15 K (Hartree): -420.551355
Enthalpy at 298.15 K (Hartree): -420.550411
Free energy at 298.15 K (Hartree): -420.599011
Heat capacity at 298.15 K (cal/mol K): 34.53
Atomization energy at 0 K (kcal/mol): -1570.953093775
Atomization energy at 298.15 K (kcal/mol): -1577.8098846181
Atomization enthalpy at 298.15 K (kcal/mol): -1586.106808616
Atomization free energy at 298.15 K (kcal/mol): -1471.6127714941