Molecule SMILES: COC1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.94057, 1.41988, 1.14665
Dipole moment mu (Debye): 2.1258
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1082.4131
Zero-point vibrational energy (Hartree): 0.151701
Internal energy at 0 K (Hartree): -384.938619
Internal energy at 298.15 K (Hartree): -384.929789
Enthalpy at 298.15 K (Hartree): -384.928845
Free energy at 298.15 K (Hartree): -384.97226
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1710.6516573911
Atomization energy at 298.15 K (kcal/mol): -1721.1084673671
Atomization enthalpy at 298.15 K (kcal/mol): -1731.185006889
Atomization free energy at 298.15 K (kcal/mol): -1591.3778842161