Molecule SMILES: OC1CC11COC(=O)O1
Rotational constants A, B, C (GHz): 3.82239, 1.15888, 1.05417
Dipole moment mu (Debye): 5.942
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1125.2259
Zero-point vibrational energy (Hartree): 0.112149
Internal energy at 0 K (Hartree): -494.924534
Internal energy at 298.15 K (Hartree): -494.91673
Enthalpy at 298.15 K (Hartree): -494.915786
Free energy at 298.15 K (Hartree): -494.95743
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1525.2986764801
Atomization energy at 298.15 K (kcal/mol): -1533.733024949
Atomization enthalpy at 298.15 K (kcal/mol): -1542.0299489471
Atomization free energy at 298.15 K (kcal/mol): -1422.660166895