Molecule SMILES: C1OCC2C=CCOC12
Rotational constants A, B, C (GHz): 3.31917, 1.47699, 1.07971
Dipole moment mu (Debye): 2.1466
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1104.1433
Zero-point vibrational energy (Hartree): 0.162063
Internal energy at 0 K (Hartree): -423.020756
Internal energy at 298.15 K (Hartree): -423.013415
Enthalpy at 298.15 K (Hartree): -423.012471
Free energy at 298.15 K (Hartree): -423.052575
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1858.3453131761
Atomization energy at 298.15 K (kcal/mol): -1870.6256643061
Atomization enthalpy at 298.15 K (kcal/mol): -1881.294572324
Atomization free energy at 298.15 K (kcal/mol): -1728.801100198