Molecule SMILES: CCCC#CC(C)C=O
Rotational constants A, B, C (GHz): 3.50009, 0.55778, 0.49676
Dipole moment mu (Debye): 2.8131
Isotropic polarizability alpha (Bohr^3): 90.83
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 2256.638
Zero-point vibrational energy (Hartree): 0.179008
Internal energy at 0 K (Hartree): -387.085005
Internal energy at 298.15 K (Hartree): -387.07371
Enthalpy at 298.15 K (Hartree): -387.072766
Free energy at 298.15 K (Hartree): -387.123983
Heat capacity at 298.15 K (cal/mol K): 38.382
Atomization energy at 0 K (kcal/mol): -2034.9953717661
Atomization energy at 298.15 K (kcal/mol): -2046.5722853071
Atomization enthalpy at 298.15 K (kcal/mol): -2058.427185335
Atomization free energy at 298.15 K (kcal/mol): -1896.8285576191