Molecule SMILES: CC1(C(=O)C(O1)(C)C)C
Rotational constants A, B, C (GHz): 2.25539, 1.35289, 1.33494
Dipole moment mu (Debye): 1.0508
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1168.6737
Zero-point vibrational energy (Hartree): 0.177723
Internal energy at 0 K (Hartree): -424.252245
Internal energy at 298.15 K (Hartree): -424.241575
Enthalpy at 298.15 K (Hartree): -424.240631
Free energy at 298.15 K (Hartree): -424.287295
Heat capacity at 298.15 K (cal/mol K): 38.821
Atomization energy at 0 K (kcal/mol): -2003.2641241631
Atomization energy at 298.15 K (kcal/mol): -2015.23260332
Atomization enthalpy at 298.15 K (kcal/mol): -2027.087503348
Atomization free energy at 298.15 K (kcal/mol): -1862.376430992