Molecule SMILES: C1OC23CC=CC2OC13
Rotational constants A, B, C (GHz): 3.27564, 1.78721, 1.36965
Dipole moment mu (Debye): 1.4369
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 938.1149
Zero-point vibrational energy (Hartree): 0.137576
Internal energy at 0 K (Hartree): -421.790338
Internal energy at 298.15 K (Hartree): -421.783672
Enthalpy at 298.15 K (Hartree): -421.782728
Free energy at 298.15 K (Hartree): -421.82127
Heat capacity at 298.15 K (cal/mol K): 26.954
Atomization energy at 0 K (kcal/mol): -1714.0985643281
Atomization energy at 298.15 K (kcal/mol): -1725.0253785451
Atomization enthalpy at 298.15 K (kcal/mol): -1734.508294553
Atomization free energy at 298.15 K (kcal/mol): -1597.3687126391