Molecule SMILES: OC1C2COCC(=O)C12
Rotational constants A, B, C (GHz): 2.1379, 1.86173, 1.32962
Dipole moment mu (Debye): 2.8112
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 997.2677
Zero-point vibrational energy (Hartree): 0.136821
Internal energy at 0 K (Hartree): -458.956759
Internal energy at 298.15 K (Hartree): -458.949014
Enthalpy at 298.15 K (Hartree): -458.94807
Free energy at 298.15 K (Hartree): -458.989118
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1681.8533868541
Atomization energy at 298.15 K (kcal/mol): -1692.102491351
Atomization enthalpy at 298.15 K (kcal/mol): -1701.585407359
Atomization free energy at 298.15 K (kcal/mol): -1565.762966836