Molecule SMILES: OCC(C=O)C1CO1
Rotational constants A, B, C (GHz): 3.11559, 1.55515, 1.15969
Dipole moment mu (Debye): 3.3343
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1018.9517
Zero-point vibrational energy (Hartree): 0.127933
Internal energy at 0 K (Hartree): -420.846948
Internal energy at 298.15 K (Hartree): -420.838298
Enthalpy at 298.15 K (Hartree): -420.837354
Free energy at 298.15 K (Hartree): -420.880851
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1516.7940470031
Atomization energy at 298.15 K (kcal/mol): -1525.586075602
Atomization enthalpy at 298.15 K (kcal/mol): -1534.476623114
Atomization free energy at 298.15 K (kcal/mol): -1410.7996192861