Molecule SMILES: CC1C(C)C1(O)C=O
Rotational constants A, B, C (GHz): 3.15127, 1.51566, 1.36378
Dipole moment mu (Debye): 2.4532
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1003.5535
Zero-point vibrational energy (Hartree): 0.151111
Internal energy at 0 K (Hartree): -384.947107
Internal energy at 298.15 K (Hartree): -384.938006
Enthalpy at 298.15 K (Hartree): -384.937061
Free energy at 298.15 K (Hartree): -384.98058
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1715.9779537831
Atomization energy at 298.15 K (kcal/mol): -1726.26470882
Atomization enthalpy at 298.15 K (kcal/mol): -1736.3406208331
Atomization free energy at 298.15 K (kcal/mol): -1596.598759096