Molecule SMILES: COC1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.63149, 2.07469, 1.29374
Dipole moment mu (Debye): 3.4219
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 950.6311
Zero-point vibrational energy (Hartree): 0.128965
Internal energy at 0 K (Hartree): -420.892297
Internal energy at 298.15 K (Hartree): -420.883982
Enthalpy at 298.15 K (Hartree): -420.883038
Free energy at 298.15 K (Hartree): -420.925411
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1545.250952644
Atomization energy at 298.15 K (kcal/mol): -1554.253196758
Atomization enthalpy at 298.15 K (kcal/mol): -1563.14374427
Atomization free energy at 298.15 K (kcal/mol): -1438.761420326