Molecule SMILES: COC(C)CCOC=O
Rotational constants A, B, C (GHz): 3.68473, 0.61663, 0.56361
Dipole moment mu (Debye): 5.0809
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1974.7111
Zero-point vibrational energy (Hartree): 0.17917
Internal energy at 0 K (Hartree): -461.379105
Internal energy at 298.15 K (Hartree): -461.36811
Enthalpy at 298.15 K (Hartree): -461.367166
Free energy at 298.15 K (Hartree): -461.417208
Heat capacity at 298.15 K (cal/mol K): 37.257
Atomization energy at 0 K (kcal/mol): -1946.1940631401
Atomization energy at 298.15 K (kcal/mol): -1957.9579743631
Atomization enthalpy at 298.15 K (kcal/mol): -1969.812874391
Atomization free energy at 298.15 K (kcal/mol): -1806.966131274