Molecule SMILES: COC(=O)C1CCO1
Rotational constants A, B, C (GHz): 5.20301, 1.28088, 1.1702
Dipole moment mu (Debye): 1.2326
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1053.882
Zero-point vibrational energy (Hartree): 0.129663
Internal energy at 0 K (Hartree): -420.881447
Internal energy at 298.15 K (Hartree): -420.873073
Enthalpy at 298.15 K (Hartree): -420.872129
Free energy at 298.15 K (Hartree): -420.916176
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1538.442479994
Atomization energy at 298.15 K (kcal/mol): -1547.407701077
Atomization enthalpy at 298.15 K (kcal/mol): -1556.298248589
Atomization free energy at 298.15 K (kcal/mol): -1432.966374711