Molecule SMILES: CC(C)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.96373, 1.41976, 1.28869
Dipole moment mu (Debye): 2.0497
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1045.7106
Zero-point vibrational energy (Hartree): 0.176472
Internal energy at 0 K (Hartree): -348.936819
Internal energy at 298.15 K (Hartree): -348.928805
Enthalpy at 298.15 K (Hartree): -348.927861
Free energy at 298.15 K (Hartree): -348.969205
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1845.8553740401
Atomization energy at 298.15 K (kcal/mol): -1858.6019643571
Atomization enthalpy at 298.15 K (kcal/mol): -1869.864495889
Atomization free energy at 298.15 K (kcal/mol): -1712.67913897