Molecule SMILES: C1C2C=CC3OCOC123
Rotational constants A, B, C (GHz): 2.86504, 1.98638, 1.43403
Dipole moment mu (Debye): 1.4321
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 913.975
Zero-point vibrational energy (Hartree): 0.138222
Internal energy at 0 K (Hartree): -421.812294
Internal energy at 298.15 K (Hartree): -421.80565
Enthalpy at 298.15 K (Hartree): -421.804706
Free energy at 298.15 K (Hartree): -421.843153
Heat capacity at 298.15 K (cal/mol K): 27.024
Atomization energy at 0 K (kcal/mol): -1727.8761519321
Atomization energy at 298.15 K (kcal/mol): -1738.8167713471
Atomization enthalpy at 298.15 K (kcal/mol): -1748.2996873551
Atomization free energy at 298.15 K (kcal/mol): -1611.100492086