Molecule SMILES: CCCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.67464, 1.25618, 0.90075
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1287.6577
Zero-point vibrational energy (Hartree): 0.150233
Internal energy at 0 K (Hartree): -347.784756
Internal energy at 298.15 K (Hartree): -347.775091
Enthalpy at 298.15 K (Hartree): -347.774146
Free energy at 298.15 K (Hartree): -347.820062
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1750.7770928871
Atomization energy at 298.15 K (kcal/mol): -1760.710560357
Atomization enthalpy at 298.15 K (kcal/mol): -1770.78647237
Atomization free energy at 298.15 K (kcal/mol): -1632.8041458691