Molecule SMILES: CCOC(=O)CC(C)O
Rotational constants A, B, C (GHz): 4.53557, 0.69209, 0.61889
Dipole moment mu (Debye): 3.2907
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1853.1245
Zero-point vibrational energy (Hartree): 0.179946
Internal energy at 0 K (Hartree): -461.412144
Internal energy at 298.15 K (Hartree): -461.401512
Enthalpy at 298.15 K (Hartree): -461.400568
Free energy at 298.15 K (Hartree): -461.44901
Heat capacity at 298.15 K (cal/mol K): 37.588
Atomization energy at 0 K (kcal/mol): -1966.9263329911
Atomization energy at 298.15 K (kcal/mol): -1978.918029981
Atomization enthalpy at 298.15 K (kcal/mol): -1990.772930009
Atomization free energy at 298.15 K (kcal/mol): -1826.922172492