Molecule SMILES: CC1=C(COC1)C1CO1
Rotational constants A, B, C (GHz): 2.71225, 1.25658, 0.92619
Dipole moment mu (Debye): 2.6495
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1278.8095
Zero-point vibrational energy (Hartree): 0.158328
Internal energy at 0 K (Hartree): -423.009199
Internal energy at 298.15 K (Hartree): -423.000196
Enthalpy at 298.15 K (Hartree): -422.999252
Free energy at 298.15 K (Hartree): -423.043849
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1851.0931916631
Atomization energy at 298.15 K (kcal/mol): -1862.3306228351
Atomization enthalpy at 298.15 K (kcal/mol): -1872.9995308531
Atomization free energy at 298.15 K (kcal/mol): -1723.3254566641