Molecule SMILES: OC(CC=O)C1COC1
Rotational constants A, B, C (GHz): 4.65123, 0.78707, 0.76589
Dipole moment mu (Debye): 3.3243
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1497.3444
Zero-point vibrational energy (Hartree): 0.157589
Internal energy at 0 K (Hartree): -460.139177
Internal energy at 298.15 K (Hartree): -460.12983
Enthalpy at 298.15 K (Hartree): -460.128886
Free energy at 298.15 K (Hartree): -460.174592
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1795.9797037021
Atomization energy at 298.15 K (kcal/mol): -1807.0006442691
Atomization enthalpy at 298.15 K (kcal/mol): -1817.6695522871
Atomization free energy at 298.15 K (kcal/mol): -1668.435989416