Molecule SMILES: CCOC(C)(C)CC=O
Rotational constants A, B, C (GHz): 2.18037, 0.99641, 0.82431
Dipole moment mu (Debye): 3.3861
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1535.2791
Zero-point vibrational energy (Hartree): 0.200867
Internal energy at 0 K (Hartree): -425.439803
Internal energy at 298.15 K (Hartree): -425.42833
Enthalpy at 298.15 K (Hartree): -425.427386
Free energy at 298.15 K (Hartree): -425.477448
Heat capacity at 298.15 K (cal/mol K): 40.643
Atomization energy at 0 K (kcal/mol): -2120.6158372711
Atomization energy at 298.15 K (kcal/mol): -2133.8575321891
Atomization enthalpy at 298.15 K (kcal/mol): -2146.898424227
Atomization free energy at 298.15 K (kcal/mol): -1967.9855681831