Molecule SMILES: CC1=CC2OC2C2OC12
Rotational constants A, B, C (GHz): 2.85695, 1.71678, 1.23172
Dipole moment mu (Debye): 3.2445
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1019.737
Zero-point vibrational energy (Hartree): 0.136255
Internal energy at 0 K (Hartree): -421.797401
Internal energy at 298.15 K (Hartree): -421.790049
Enthalpy at 298.15 K (Hartree): -421.789105
Free energy at 298.15 K (Hartree): -421.829045
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1718.530660395
Atomization energy at 298.15 K (kcal/mol): -1729.027003438
Atomization enthalpy at 298.15 K (kcal/mol): -1738.5099194461
Atomization free energy at 298.15 K (kcal/mol): -1602.247595114