Molecule SMILES: OCC1=CC2C3OC1C23
Rotational constants A, B, C (GHz): 4.10789, 1.2543, 1.1167
Dipole moment mu (Debye): 1.3297
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1097.5395
Zero-point vibrational energy (Hartree): 0.13619
Internal energy at 0 K (Hartree): -421.767959
Internal energy at 298.15 K (Hartree): -421.76049
Enthalpy at 298.15 K (Hartree): -421.759546
Free energy at 298.15 K (Hartree): -421.800172
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1700.0555404171
Atomization energy at 298.15 K (kcal/mol): -1710.478464907
Atomization enthalpy at 298.15 K (kcal/mol): -1719.961380915
Atomization free energy at 298.15 K (kcal/mol): -1584.1295277571