Molecule SMILES: CC1C(C)C1OC(C)=O
Rotational constants A, B, C (GHz): 2.66392, 1.04078, 0.96006
Dipole moment mu (Debye): 1.9331
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1382.9295
Zero-point vibrational energy (Hartree): 0.179527
Internal energy at 0 K (Hartree): -424.256732
Internal energy at 298.15 K (Hartree): -424.246083
Enthalpy at 298.15 K (Hartree): -424.245139
Free energy at 298.15 K (Hartree): -424.293677
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -2006.0797570461
Atomization energy at 298.15 K (kcal/mol): -2018.0614138921
Atomization enthalpy at 298.15 K (kcal/mol): -2029.91631392
Atomization free energy at 298.15 K (kcal/mol): -1866.3811934301