Molecule SMILES: OCCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.39437, 0.92214, 0.84035
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1394.1463
Zero-point vibrational energy (Hartree): 0.158912
Internal energy at 0 K (Hartree): -423.010285
Internal energy at 298.15 K (Hartree): -423.001696
Enthalpy at 298.15 K (Hartree): -423.000751
Free energy at 298.15 K (Hartree): -423.04395
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1851.7746664371
Atomization energy at 298.15 K (kcal/mol): -1863.271886335
Atomization enthalpy at 298.15 K (kcal/mol): -1873.940166844
Atomization free energy at 298.15 K (kcal/mol): -1723.3888350731