Molecule SMILES: CCOC(CO)C(C)C
Rotational constants A, B, C (GHz): 2.00827, 1.08111, 0.79512
Dipole moment mu (Debye): 2.0127
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1587.5368
Zero-point vibrational energy (Hartree): 0.226042
Internal energy at 0 K (Hartree): -426.62766
Internal energy at 298.15 K (Hartree): -426.615947
Enthalpy at 298.15 K (Hartree): -426.615003
Free energy at 298.15 K (Hartree): -426.665636
Heat capacity at 298.15 K (cal/mol K): 41.961
Atomization energy at 0 K (kcal/mol): -2238.15517557
Atomization energy at 298.15 K (kcal/mol): -2253.023373816
Atomization enthalpy at 298.15 K (kcal/mol): -2267.250257864
Atomization free energy at 298.15 K (kcal/mol): -2072.361650189