Molecule SMILES: CC(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 3.2778, 2.35057, 1.96982
Dipole moment mu (Debye): 2.5591
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 764.3556
Zero-point vibrational energy (Hartree): 0.144105
Internal energy at 0 K (Hartree): -346.883049
Internal energy at 298.15 K (Hartree): -346.874108
Enthalpy at 298.15 K (Hartree): -346.873164
Free energy at 298.15 K (Hartree): -346.91654
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1579.6290332091
Atomization energy at 298.15 K (kcal/mol): -1589.127009433
Atomization enthalpy at 298.15 K (kcal/mol): -1598.611180459
Atomization free energy at 298.15 K (kcal/mol): -1469.388252089