Molecule SMILES: CCOC1COC(=O)C1
Rotational constants A, B, C (GHz): 3.57992, 0.89189, 0.84634
Dipole moment mu (Debye): 5.086
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1445.5135
Zero-point vibrational energy (Hartree): 0.158721
Internal energy at 0 K (Hartree): -460.205081
Internal energy at 298.15 K (Hartree): -460.196106
Enthalpy at 298.15 K (Hartree): -460.195162
Free energy at 298.15 K (Hartree): -460.239864
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1837.3350568381
Atomization energy at 298.15 K (kcal/mol): -1848.589430753
Atomization enthalpy at 298.15 K (kcal/mol): -1859.258338771
Atomization free energy at 298.15 K (kcal/mol): -1709.3947568641