Molecule SMILES: COC1C(C)OC1C=O
Rotational constants A, B, C (GHz): 2.08462, 1.52608, 1.06435
Dipole moment mu (Debye): 2.2776
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1190.252
Zero-point vibrational energy (Hartree): 0.155999
Internal energy at 0 K (Hartree): -460.141355
Internal energy at 298.15 K (Hartree): -460.131584
Enthalpy at 298.15 K (Hartree): -460.13064
Free energy at 298.15 K (Hartree): -460.176652
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -1797.3464183041
Atomization energy at 298.15 K (kcal/mol): -1808.101295055
Atomization enthalpy at 298.15 K (kcal/mol): -1818.770203073
Atomization free energy at 298.15 K (kcal/mol): -1669.7286579561