Molecule SMILES: C1C2OC1C1=C2COC1
Rotational constants A, B, C (GHz): 3.94817, 1.42626, 1.25126
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1012.7085
Zero-point vibrational energy (Hartree): 0.13824
Internal energy at 0 K (Hartree): -421.759306
Internal energy at 298.15 K (Hartree): -421.752561
Enthalpy at 298.15 K (Hartree): -421.751617
Free energy at 298.15 K (Hartree): -421.790747
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1694.6257050401
Atomization energy at 298.15 K (kcal/mol): -1705.502946046
Atomization enthalpy at 298.15 K (kcal/mol): -1714.985862054
Atomization free energy at 298.15 K (kcal/mol): -1578.2152554321