Molecule SMILES: CCC(=O)OCC(C)O
Rotational constants A, B, C (GHz): 3.61699, 0.7241, 0.69583
Dipole moment mu (Debye): 1.7949
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1743.1158
Zero-point vibrational energy (Hartree): 0.179348
Internal energy at 0 K (Hartree): -461.4076
Internal energy at 298.15 K (Hartree): -461.396595
Enthalpy at 298.15 K (Hartree): -461.395651
Free energy at 298.15 K (Hartree): -461.445476
Heat capacity at 298.15 K (cal/mol K): 38.234
Atomization energy at 0 K (kcal/mol): -1964.0749320951
Atomization energy at 298.15 K (kcal/mol): -1975.832568228
Atomization enthalpy at 298.15 K (kcal/mol): -1987.687468256
Atomization free energy at 298.15 K (kcal/mol): -1824.704555686