Molecule SMILES: CC1CC(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.77038, 1.40975, 1.08812
Dipole moment mu (Debye): 0.2224
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1112.767
Zero-point vibrational energy (Hartree): 0.136075
Internal energy at 0 K (Hartree): -421.883939
Internal energy at 298.15 K (Hartree): -421.875708
Enthalpy at 298.15 K (Hartree): -421.874764
Free energy at 298.15 K (Hartree): -421.917046
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1772.8340342371
Atomization energy at 298.15 K (kcal/mol): -1782.778796869
Atomization enthalpy at 298.15 K (kcal/mol): -1792.2617128771
Atomization free energy at 298.15 K (kcal/mol): -1657.4690146231