Molecule SMILES: CC(C)(C)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.17107, 1.07485, 1.01195
Dipole moment mu (Debye): 4.1207
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1289.6031
Zero-point vibrational energy (Hartree): 0.180347
Internal energy at 0 K (Hartree): -424.270104
Internal energy at 298.15 K (Hartree): -424.260411
Enthalpy at 298.15 K (Hartree): -424.259467
Free energy at 298.15 K (Hartree): -424.304364
Heat capacity at 298.15 K (cal/mol K): 36.554
Atomization energy at 0 K (kcal/mol): -2014.4708073941
Atomization energy at 298.15 K (kcal/mol): -2027.0523628441
Atomization enthalpy at 298.15 K (kcal/mol): -2038.907262872
Atomization free energy at 298.15 K (kcal/mol): -1873.0873821131