Molecule SMILES: CC1C(O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.19221, 1.85218, 1.18551
Dipole moment mu (Debye): 2.694
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1069.3526
Zero-point vibrational energy (Hartree): 0.15931
Internal energy at 0 K (Hartree): -423.043675
Internal energy at 298.15 K (Hartree): -423.035112
Enthalpy at 298.15 K (Hartree): -423.034168
Free energy at 298.15 K (Hartree): -423.0784
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1872.7271919471
Atomization energy at 298.15 K (kcal/mol): -1884.2407270791
Atomization enthalpy at 298.15 K (kcal/mol): -1894.909635097
Atomization free energy at 298.15 K (kcal/mol): -1745.006520123