Molecule SMILES: CC1C=CC2OCOC12
Rotational constants A, B, C (GHz): 2.69785, 1.77404, 1.29936
Dipole moment mu (Debye): 1.5728
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1014.003
Zero-point vibrational energy (Hartree): 0.161425
Internal energy at 0 K (Hartree): -423.041008
Internal energy at 298.15 K (Hartree): -423.033385
Enthalpy at 298.15 K (Hartree): -423.032441
Free energy at 298.15 K (Hartree): -423.07331
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1871.053625444
Atomization energy at 298.15 K (kcal/mol): -1883.1570190361
Atomization enthalpy at 298.15 K (kcal/mol): -1893.8259270541
Atomization free energy at 298.15 K (kcal/mol): -1741.8124993131