Molecule SMILES: OC12CC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 4.21607, 1.80103, 1.58252
Dipole moment mu (Debye): 2.3419
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 825.7191
Zero-point vibrational energy (Hartree): 0.131315
Internal energy at 0 K (Hartree): -383.74875
Internal energy at 298.15 K (Hartree): -383.742079
Enthalpy at 298.15 K (Hartree): -383.741135
Free energy at 298.15 K (Hartree): -383.779238
Heat capacity at 298.15 K (cal/mol K): 26.842
Atomization energy at 0 K (kcal/mol): -1591.849770984
Atomization energy at 298.15 K (kcal/mol): -1601.884267403
Atomization enthalpy at 298.15 K (kcal/mol): -1610.774814915
Atomization free energy at 298.15 K (kcal/mol): -1483.968423704