Molecule SMILES: COC(C)CC(=O)OC
Rotational constants A, B, C (GHz): 2.82254, 0.94012, 0.82798
Dipole moment mu (Debye): 1.4568
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1499.8787
Zero-point vibrational energy (Hartree): 0.179104
Internal energy at 0 K (Hartree): -461.390515
Internal energy at 298.15 K (Hartree): -461.379472
Enthalpy at 298.15 K (Hartree): -461.378527
Free energy at 298.15 K (Hartree): -461.427817
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -1953.3539408301
Atomization energy at 298.15 K (kcal/mol): -1965.0877316211
Atomization enthalpy at 298.15 K (kcal/mol): -1976.94200414
Atomization free energy at 298.15 K (kcal/mol): -1813.6233742551