Molecule SMILES: C1COCC(=O)OC1
Rotational constants A, B, C (GHz): 3.42561, 1.95142, 1.39742
Dipole moment mu (Debye): 4.3235
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 879.1536
Zero-point vibrational energy (Hartree): 0.131789
Internal energy at 0 K (Hartree): -420.899405
Internal energy at 298.15 K (Hartree): -420.892205
Enthalpy at 298.15 K (Hartree): -420.891261
Free energy at 298.15 K (Hartree): -420.931315
Heat capacity at 298.15 K (cal/mol K): 26.464
Atomization energy at 0 K (kcal/mol): -1549.7112866161
Atomization energy at 298.15 K (kcal/mol): -1559.413203265
Atomization enthalpy at 298.15 K (kcal/mol): -1568.303750777
Atomization free energy at 298.15 K (kcal/mol): -1442.466233462