Molecule SMILES: COC(C=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.05503, 1.36471, 1.04303
Dipole moment mu (Debye): 2.7873
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1239.8006
Zero-point vibrational energy (Hartree): 0.155219
Internal energy at 0 K (Hartree): -460.136881
Internal energy at 298.15 K (Hartree): -460.126756
Enthalpy at 298.15 K (Hartree): -460.125811
Free energy at 298.15 K (Hartree): -460.172716
Heat capacity at 298.15 K (cal/mol K): 35.912
Atomization energy at 0 K (kcal/mol): -1794.5389430381
Atomization energy at 298.15 K (kcal/mol): -1805.071681603
Atomization enthalpy at 298.15 K (kcal/mol): -1815.7399621121
Atomization free energy at 298.15 K (kcal/mol): -1667.258782532