Molecule SMILES: CC1=CC(=O)OC1(C)C
Rotational constants A, B, C (GHz): 2.41923, 1.47935, 1.15456
Dipole moment mu (Debye): 5.3472
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1143.9655
Zero-point vibrational energy (Hartree): 0.157491
Internal energy at 0 K (Hartree): -423.100222
Internal energy at 298.15 K (Hartree): -423.091003
Enthalpy at 298.15 K (Hartree): -423.090058
Free energy at 298.15 K (Hartree): -423.13371
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1908.21094337
Atomization energy at 298.15 K (kcal/mol): -1919.3128325981
Atomization enthalpy at 298.15 K (kcal/mol): -1929.9811131071
Atomization free energy at 298.15 K (kcal/mol): -1779.7140429131