Molecule SMILES: OC12C3OC3C1C2C=O
Rotational constants A, B, C (GHz): 2.40681, 1.75084, 1.32725
Dipole moment mu (Debye): 3.0209
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 966.7524
Zero-point vibrational energy (Hartree): 0.11007
Internal energy at 0 K (Hartree): -457.673573
Internal energy at 298.15 K (Hartree): -457.665922
Enthalpy at 298.15 K (Hartree): -457.664977
Free energy at 298.15 K (Hartree): -457.705803
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1504.4942430941
Atomization energy at 298.15 K (kcal/mol): -1513.025227949
Atomization enthalpy at 298.15 K (kcal/mol): -1521.321524438
Atomization free energy at 298.15 K (kcal/mol): -1401.693836187