Molecule SMILES: CC(C)(CCO)OC=O
Rotational constants A, B, C (GHz): 2.23374, 0.94137, 0.7924
Dipole moment mu (Debye): 3.4645
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1526.9205
Zero-point vibrational energy (Hartree): 0.178688
Internal energy at 0 K (Hartree): -461.385959
Internal energy at 298.15 K (Hartree): -461.37498
Enthalpy at 298.15 K (Hartree): -461.374036
Free energy at 298.15 K (Hartree): -461.422283
Heat capacity at 298.15 K (cal/mol K): 39.007
Atomization energy at 0 K (kcal/mol): -1950.4950098261
Atomization energy at 298.15 K (kcal/mol): -1962.2689611931
Atomization enthalpy at 298.15 K (kcal/mol): -1974.1238612211
Atomization free energy at 298.15 K (kcal/mol): -1810.1507394491