Molecule SMILES: CC1OC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.87213, 1.77885, 1.52362
Dipole moment mu (Debye): 1.0343
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 949.9109
Zero-point vibrational energy (Hartree): 0.150336
Internal energy at 0 K (Hartree): -384.957182
Internal energy at 298.15 K (Hartree): -384.948093
Enthalpy at 298.15 K (Hartree): -384.947148
Free energy at 298.15 K (Hartree): -384.990606
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1722.300106958
Atomization energy at 298.15 K (kcal/mol): -1732.594392103
Atomization enthalpy at 298.15 K (kcal/mol): -1742.670304116
Atomization free energy at 298.15 K (kcal/mol): -1602.89016433