Molecule SMILES: C(CCOC=O)CC=O
Rotational constants A, B, C (GHz): 8.11971, 0.41024, 0.40523
Dipole moment mu (Debye): 2.4097
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2525.4337
Zero-point vibrational energy (Hartree): 0.156057
Internal energy at 0 K (Hartree): -460.194754
Internal energy at 298.15 K (Hartree): -460.184268
Enthalpy at 298.15 K (Hartree): -460.183324
Free energy at 298.15 K (Hartree): -460.233084
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1830.8547713951
Atomization energy at 298.15 K (kcal/mol): -1841.160979211
Atomization enthalpy at 298.15 K (kcal/mol): -1851.8298872291
Atomization free energy at 298.15 K (kcal/mol): -1705.140245844