Molecule SMILES: CCCC#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.51143, 0.63544, 0.54347
Dipole moment mu (Debye): 2.9473
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.1013
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1988.0232
Zero-point vibrational energy (Hartree): 0.13228
Internal energy at 0 K (Hartree): -421.820977
Internal energy at 298.15 K (Hartree): -421.810645
Enthalpy at 298.15 K (Hartree): -421.809701
Free energy at 298.15 K (Hartree): -421.858902
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1733.3248125791
Atomization energy at 298.15 K (kcal/mol): -1741.9511788021
Atomization enthalpy at 298.15 K (kcal/mol): -1751.4340948101
Atomization free energy at 298.15 K (kcal/mol): -1620.9831313271