Molecule SMILES: CC1C(=O)C2CC12C=O
Rotational constants A, B, C (GHz): 2.85913, 1.25874, 1.06339
Dipole moment mu (Debye): 1.6624
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1158.2656
Zero-point vibrational energy (Hartree): 0.133946
Internal energy at 0 K (Hartree): -421.831992
Internal energy at 298.15 K (Hartree): -421.823351
Enthalpy at 298.15 K (Hartree): -421.822407
Free energy at 298.15 K (Hartree): -421.865495
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1740.2368242141
Atomization energy at 298.15 K (kcal/mol): -1749.924308156
Atomization enthalpy at 298.15 K (kcal/mol): -1759.407224164
Atomization free energy at 298.15 K (kcal/mol): -1625.120298164