Molecule SMILES: CCOC(C)(CC)C=O
Rotational constants A, B, C (GHz): 1.87074, 1.16675, 1.13167
Dipole moment mu (Debye): 2.4109
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1360.6404
Zero-point vibrational energy (Hartree): 0.201268
Internal energy at 0 K (Hartree): -425.438326
Internal energy at 298.15 K (Hartree): -425.42695
Enthalpy at 298.15 K (Hartree): -425.426006
Free energy at 298.15 K (Hartree): -425.474981
Heat capacity at 298.15 K (cal/mol K): 40.566
Atomization energy at 0 K (kcal/mol): -2119.6890064781
Atomization energy at 298.15 K (kcal/mol): -2132.9915697691
Atomization enthalpy at 298.15 K (kcal/mol): -2146.032461807
Atomization free energy at 298.15 K (kcal/mol): -1966.43750348