Molecule SMILES: CCOC(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.43854, 0.93925, 0.71054
Dipole moment mu (Debye): 3.7751
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1618.72
Zero-point vibrational energy (Hartree): 0.178333
Internal energy at 0 K (Hartree): -461.374487
Internal energy at 298.15 K (Hartree): -461.363449
Enthalpy at 298.15 K (Hartree): -461.362505
Free energy at 298.15 K (Hartree): -461.411989
Heat capacity at 298.15 K (cal/mol K): 38.432
Atomization energy at 0 K (kcal/mol): -1943.2962265781
Atomization energy at 298.15 K (kcal/mol): -1955.0331549141
Atomization enthalpy at 298.15 K (kcal/mol): -1966.8880549421
Atomization free energy at 298.15 K (kcal/mol): -1803.691161803