Molecule SMILES: CCC1OC(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.11944, 1.13564, 0.89748
Dipole moment mu (Debye): 2.8666
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1336.8989
Zero-point vibrational energy (Hartree): 0.158017
Internal energy at 0 K (Hartree): -460.220785
Internal energy at 298.15 K (Hartree): -460.211564
Enthalpy at 298.15 K (Hartree): -460.21062
Free energy at 298.15 K (Hartree): -460.255271
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1847.1894581741
Atomization energy at 298.15 K (kcal/mol): -1858.2894648751
Atomization enthalpy at 298.15 K (kcal/mol): -1868.958372893
Atomization free energy at 298.15 K (kcal/mol): -1719.0627880271