Molecule SMILES: COC1CC(=O)OC1C
Rotational constants A, B, C (GHz): 2.71367, 1.23856, 0.93663
Dipole moment mu (Debye): 4.2501
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1269.0331
Zero-point vibrational energy (Hartree): 0.15832
Internal energy at 0 K (Hartree): -460.204801
Internal energy at 298.15 K (Hartree): -460.195651
Enthalpy at 298.15 K (Hartree): -460.194707
Free energy at 298.15 K (Hartree): -460.239081
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1837.1593543181
Atomization energy at 298.15 K (kcal/mol): -1848.3039141581
Atomization enthalpy at 298.15 K (kcal/mol): -1858.9728221761
Atomization free energy at 298.15 K (kcal/mol): -1708.903417317