Molecule SMILES: CC12COC1C2C1CO1
Rotational constants A, B, C (GHz): 2.89993, 1.1948, 1.02003
Dipole moment mu (Debye): 3.1079
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1233.8848
Zero-point vibrational energy (Hartree): 0.158208
Internal energy at 0 K (Hartree): -422.954335
Internal energy at 298.15 K (Hartree): -422.945851
Enthalpy at 298.15 K (Hartree): -422.944906
Free energy at 298.15 K (Hartree): -422.987858
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1816.6655378871
Atomization energy at 298.15 K (kcal/mol): -1828.22864623
Atomization enthalpy at 298.15 K (kcal/mol): -1838.896926739
Atomization free energy at 298.15 K (kcal/mol): -1688.190600245