Molecule SMILES: CC(CC#CC=O)C#C
Rotational constants A, B, C (GHz): 6.07553, 0.55767, 0.52402
Dipole moment mu (Debye): 3.4192
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1998.841
Zero-point vibrational energy (Hartree): 0.131891
Internal energy at 0 K (Hartree): -384.638523
Internal energy at 298.15 K (Hartree): -384.628118
Enthalpy at 298.15 K (Hartree): -384.627174
Free energy at 298.15 K (Hartree): -384.675813
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -1755.5091382561
Atomization energy at 298.15 K (kcal/mol): -1764.0903238311
Atomization enthalpy at 298.15 K (kcal/mol): -1773.573239839
Atomization free energy at 298.15 K (kcal/mol): -1643.0250124611