Molecule SMILES: CCOCC(=O)OC
Rotational constants A, B, C (GHz): 7.71213, 0.80881, 0.7457
Dipole moment mu (Debye): 2.4503
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1534.9037
Zero-point vibrational energy (Hartree): 0.150662
Internal energy at 0 K (Hartree): -422.09839
Internal energy at 298.15 K (Hartree): -422.088514
Enthalpy at 298.15 K (Hartree): -422.08757
Free energy at 298.15 K (Hartree): -422.134558
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1674.2335450671
Atomization energy at 298.15 K (kcal/mol): -1684.03335312
Atomization enthalpy at 298.15 K (kcal/mol): -1694.109892642
Atomization free energy at 298.15 K (kcal/mol): -1556.289463463