Molecule SMILES: COC1(C)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.29713, 1.578, 1.39844
Dipole moment mu (Debye): 2.5108
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1028.9974
Zero-point vibrational energy (Hartree): 0.132389
Internal energy at 0 K (Hartree): -458.916496
Internal energy at 298.15 K (Hartree): -458.90741
Enthalpy at 298.15 K (Hartree): -458.906465
Free energy at 298.15 K (Hartree): -458.950599
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1656.5879919871
Atomization energy at 298.15 K (kcal/mol): -1665.9956069151
Atomization enthalpy at 298.15 K (kcal/mol): -1675.4778954141
Atomization free energy at 298.15 K (kcal/mol): -1541.5919476651