Molecule SMILES: CC1CC(C=O)=CC1=O
Rotational constants A, B, C (GHz): 3.34585, 1.08001, 0.84869
Dipole moment mu (Debye): 0.4814
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.099
HOMO-LUMO gap (Hartree): 0.1529
Electronic spatial extent r2 (Bohr^2): 1314.1552
Zero-point vibrational energy (Hartree): 0.135065
Internal energy at 0 K (Hartree): -421.881287
Internal energy at 298.15 K (Hartree): -421.872664
Enthalpy at 298.15 K (Hartree): -421.87172
Free energy at 298.15 K (Hartree): -421.915308
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1771.1698803691
Atomization energy at 298.15 K (kcal/mol): -1780.8686594731
Atomization enthalpy at 298.15 K (kcal/mol): -1790.351575481
Atomization free energy at 298.15 K (kcal/mol): -1656.378403981