Molecule SMILES: OCC1=CCC2COC12
Rotational constants A, B, C (GHz): 3.14271, 1.25799, 1.00024
Dipole moment mu (Debye): 0.7619
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1208.1958
Zero-point vibrational energy (Hartree): 0.160157
Internal energy at 0 K (Hartree): -423.011345
Internal energy at 298.15 K (Hartree): -423.00305
Enthalpy at 298.15 K (Hartree): -423.002105
Free energy at 298.15 K (Hartree): -423.044642
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1852.4398259771
Atomization energy at 298.15 K (kcal/mol): -1864.1215335211
Atomization enthalpy at 298.15 K (kcal/mol): -1874.78981403
Atomization free energy at 298.15 K (kcal/mol): -1723.823071301