Molecule SMILES: CC1=CC2OCOC2C1
Rotational constants A, B, C (GHz): 3.31468, 1.34644, 1.16874
Dipole moment mu (Debye): 2.0329
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1116.3541
Zero-point vibrational energy (Hartree): 0.160989
Internal energy at 0 K (Hartree): -423.048449
Internal energy at 298.15 K (Hartree): -423.040645
Enthalpy at 298.15 K (Hartree): -423.039701
Free energy at 298.15 K (Hartree): -423.081075
Heat capacity at 298.15 K (cal/mol K): 29.882
Atomization energy at 0 K (kcal/mol): -1875.7229199131
Atomization energy at 298.15 K (kcal/mol): -1887.712734376
Atomization enthalpy at 298.15 K (kcal/mol): -1898.381642394
Atomization free energy at 298.15 K (kcal/mol): -1746.685106698