Molecule SMILES: COC(=O)CC1CO1
Rotational constants A, B, C (GHz): 5.93697, 1.00461, 0.96577
Dipole moment mu (Debye): 2.4207
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1227.1614
Zero-point vibrational energy (Hartree): 0.128604
Internal energy at 0 K (Hartree): -420.883948
Internal energy at 298.15 K (Hartree): -420.875335
Enthalpy at 298.15 K (Hartree): -420.874391
Free energy at 298.15 K (Hartree): -420.918719
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1540.011880003
Atomization energy at 298.15 K (kcal/mol): -1548.827126435
Atomization enthalpy at 298.15 K (kcal/mol): -1557.717673947
Atomization free energy at 298.15 K (kcal/mol): -1434.562130098