Molecule SMILES: COC1C(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.32885, 1.4859, 1.00435
Dipole moment mu (Debye): 0.6532
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1178.179
Zero-point vibrational energy (Hartree): 0.13285
Internal energy at 0 K (Hartree): -458.924716
Internal energy at 298.15 K (Hartree): -458.915847
Enthalpy at 298.15 K (Hartree): -458.914903
Free energy at 298.15 K (Hartree): -458.958778
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1661.7461159671
Atomization energy at 298.15 K (kcal/mol): -1671.289900348
Atomization enthalpy at 298.15 K (kcal/mol): -1680.772816356
Atomization free energy at 298.15 K (kcal/mol): -1546.724343776