Molecule SMILES: OC(C=O)C1COC1
Rotational constants A, B, C (GHz): 4.46545, 1.31067, 1.23022
Dipole moment mu (Debye): 2.9139
Isotropic polarizability alpha (Bohr^3): 61.11
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 998.0601
Zero-point vibrational energy (Hartree): 0.129278
Internal energy at 0 K (Hartree): -420.854294
Internal energy at 298.15 K (Hartree): -420.846351
Enthalpy at 298.15 K (Hartree): -420.845407
Free energy at 298.15 K (Hartree): -420.887415
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1521.403728117
Atomization energy at 298.15 K (kcal/mol): -1530.639405579
Atomization enthalpy at 298.15 K (kcal/mol): -1539.529953091
Atomization free energy at 298.15 K (kcal/mol): -1414.918588362