Molecule SMILES: CC(C)C1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 3.1117, 1.03564, 0.97436
Dipole moment mu (Debye): 1.5968
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1323.8053
Zero-point vibrational energy (Hartree): 0.178367
Internal energy at 0 K (Hartree): -424.241161
Internal energy at 298.15 K (Hartree): -424.230929
Enthalpy at 298.15 K (Hartree): -424.229985
Free energy at 298.15 K (Hartree): -424.276998
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -1996.308814407
Atomization energy at 298.15 K (kcal/mol): -2008.552142506
Atomization enthalpy at 298.15 K (kcal/mol): -2020.407042534
Atomization free energy at 298.15 K (kcal/mol): -1855.914970819