Molecule SMILES: CCOC(=O)CC(C)C
Rotational constants A, B, C (GHz): 4.03996, 0.67535, 0.63923
Dipole moment mu (Debye): 1.6814
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1903.6377
Zero-point vibrational energy (Hartree): 0.202726
Internal energy at 0 K (Hartree): -425.482026
Internal energy at 298.15 K (Hartree): -425.470748
Enthalpy at 298.15 K (Hartree): -425.469804
Free energy at 298.15 K (Hartree): -425.519987
Heat capacity at 298.15 K (cal/mol K): 39.574
Atomization energy at 0 K (kcal/mol): -2147.1111497781
Atomization energy at 298.15 K (kcal/mol): -2160.4752089511
Atomization enthalpy at 298.15 K (kcal/mol): -2173.516100989
Atomization free energy at 298.15 K (kcal/mol): -1994.6791735341