Molecule SMILES: C1CC(C1)(CC=O)C=O
Rotational constants A, B, C (GHz): 2.40179, 1.38246, 1.14659
Dipole moment mu (Debye): 3.6291
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1152.9937
Zero-point vibrational energy (Hartree): 0.156613
Internal energy at 0 K (Hartree): -423.036244
Internal energy at 298.15 K (Hartree): -423.026923
Enthalpy at 298.15 K (Hartree): -423.025979
Free energy at 298.15 K (Hartree): -423.070918
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1868.0641725681
Atomization energy at 298.15 K (kcal/mol): -1879.102055878
Atomization enthalpy at 298.15 K (kcal/mol): -1889.770963896
Atomization free energy at 298.15 K (kcal/mol): -1740.3114977851