Molecule SMILES: CC1OCC=CC2OC12
Rotational constants A, B, C (GHz): 2.46598, 1.76335, 1.14576
Dipole moment mu (Debye): 2.5432
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1091.8621
Zero-point vibrational energy (Hartree): 0.159617
Internal energy at 0 K (Hartree): -423.004016
Internal energy at 298.15 K (Hartree): -422.995896
Enthalpy at 298.15 K (Hartree): -422.994952
Free energy at 298.15 K (Hartree): -423.036976
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1847.840812516
Atomization energy at 298.15 K (kcal/mol): -1859.6323341351
Atomization enthalpy at 298.15 K (kcal/mol): -1870.301242153
Atomization free energy at 298.15 K (kcal/mol): -1719.0125873071