Molecule SMILES: CC1(O)C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.33961, 1.80077, 1.28777
Dipole moment mu (Debye): 2.6542
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.1007
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 983.5014
Zero-point vibrational energy (Hartree): 0.11088
Internal energy at 0 K (Hartree): -457.806952
Internal energy at 298.15 K (Hartree): -457.798507
Enthalpy at 298.15 K (Hartree): -457.797563
Free energy at 298.15 K (Hartree): -457.8401
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1588.1907660051
Atomization energy at 298.15 K (kcal/mol): -1596.223508714
Atomization enthalpy at 298.15 K (kcal/mol): -1604.5204327121
Atomization free energy at 298.15 K (kcal/mol): -1485.96641236