Molecule SMILES: OC12CCC1OCC2=O
Rotational constants A, B, C (GHz): 2.21776, 1.92299, 1.39752
Dipole moment mu (Debye): 1.6902
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 971.1849
Zero-point vibrational energy (Hartree): 0.135636
Internal energy at 0 K (Hartree): -458.965508
Internal energy at 298.15 K (Hartree): -458.957663
Enthalpy at 298.15 K (Hartree): -458.956719
Free energy at 298.15 K (Hartree): -458.998013
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1687.3434630951
Atomization energy at 298.15 K (kcal/mol): -1697.529816692
Atomization enthalpy at 298.15 K (kcal/mol): -1707.0127327
Atomization free energy at 298.15 K (kcal/mol): -1571.3446593911