Molecule SMILES: COC(C)C(=O)CCO
Rotational constants A, B, C (GHz): 2.61999, 0.85486, 0.67314
Dipole moment mu (Debye): 1.4332
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1695.6779
Zero-point vibrational energy (Hartree): 0.178184
Internal energy at 0 K (Hartree): -461.365174
Internal energy at 298.15 K (Hartree): -461.353838
Enthalpy at 298.15 K (Hartree): -461.352894
Free energy at 298.15 K (Hartree): -461.403242
Heat capacity at 298.15 K (cal/mol K): 38.828
Atomization energy at 0 K (kcal/mol): -1937.4522352611
Atomization energy at 298.15 K (kcal/mol): -1949.0021659151
Atomization enthalpy at 298.15 K (kcal/mol): -1960.857065943
Atomization free energy at 298.15 K (kcal/mol): -1798.20234058