Molecule SMILES: OCC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.50509, 1.41723, 1.24611
Dipole moment mu (Debye): 1.9117
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1024.4555
Zero-point vibrational energy (Hartree): 0.136116
Internal energy at 0 K (Hartree): -421.76676
Internal energy at 298.15 K (Hartree): -421.759311
Enthalpy at 298.15 K (Hartree): -421.758367
Free energy at 298.15 K (Hartree): -421.798886
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1699.303157126
Atomization energy at 298.15 K (kcal/mol): -1709.7386317961
Atomization enthalpy at 298.15 K (kcal/mol): -1719.221547804
Atomization free energy at 298.15 K (kcal/mol): -1583.322551183