Molecule SMILES: CC(C)(C)C1OCC1=O
Rotational constants A, B, C (GHz): 2.40406, 1.39297, 1.12205
Dipole moment mu (Debye): 1.0163
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1193.5244
Zero-point vibrational energy (Hartree): 0.179103
Internal energy at 0 K (Hartree): -424.234113
Internal energy at 298.15 K (Hartree): -424.224169
Enthalpy at 298.15 K (Hartree): -424.223225
Free energy at 298.15 K (Hartree): -424.268591
Heat capacity at 298.15 K (cal/mol K): 37.034
Atomization energy at 0 K (kcal/mol): -1991.8861309751
Atomization energy at 298.15 K (kcal/mol): -2004.3101816661
Atomization enthalpy at 298.15 K (kcal/mol): -2016.1650816941
Atomization free energy at 298.15 K (kcal/mol): -1850.6395026561