Molecule SMILES: C#CCCCCC=O
Rotational constants A, B, C (GHz): 12.20361, 0.5723, 0.56179
Dipole moment mu (Debye): 2.1742
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1875.1727
Zero-point vibrational energy (Hartree): 0.150593
Internal energy at 0 K (Hartree): -347.785255
Internal energy at 298.15 K (Hartree): -347.775664
Enthalpy at 298.15 K (Hartree): -347.77472
Free energy at 298.15 K (Hartree): -347.82091
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1751.090219878
Atomization energy at 298.15 K (kcal/mol): -1761.070123014
Atomization enthalpy at 298.15 K (kcal/mol): -1771.146662536
Atomization free energy at 298.15 K (kcal/mol): -1633.3362735011