Molecule SMILES: OCC12CCC1(CO)O2
Rotational constants A, B, C (GHz): 2.80263, 1.14513, 0.9381
Dipole moment mu (Debye): 0.7532
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1285.4792
Zero-point vibrational energy (Hartree): 0.157749
Internal energy at 0 K (Hartree): -460.116745
Internal energy at 298.15 K (Hartree): -460.107393
Enthalpy at 298.15 K (Hartree): -460.106449
Free energy at 298.15 K (Hartree): -460.151521
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1781.9034218141
Atomization energy at 298.15 K (kcal/mol): -1792.921224836
Atomization enthalpy at 298.15 K (kcal/mol): -1803.590132854
Atomization free energy at 298.15 K (kcal/mol): -1653.9587292771