Molecule SMILES: C(CC#CCCO)C=O
Rotational constants A, B, C (GHz): 6.98968, 0.39637, 0.38639
Dipole moment mu (Debye): 2.0041
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 2697.8341
Zero-point vibrational energy (Hartree): 0.155778
Internal energy at 0 K (Hartree): -423.003971
Internal energy at 298.15 K (Hartree): -422.992918
Enthalpy at 298.15 K (Hartree): -422.991974
Free energy at 298.15 K (Hartree): -423.043819
Heat capacity at 298.15 K (cal/mol K): 36.424
Atomization energy at 0 K (kcal/mol): -1847.812574611
Atomization energy at 298.15 K (kcal/mol): -1857.7636123331
Atomization enthalpy at 298.15 K (kcal/mol): -1868.432520351
Atomization free energy at 298.15 K (kcal/mol): -1723.3066313941