Molecule SMILES: ON=C1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.57249, 1.20178, 0.9965
Dipole moment mu (Debye): 1.31
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1179.4692
Zero-point vibrational energy (Hartree): 0.148706
Internal energy at 0 K (Hartree): -439.044489
Internal energy at 298.15 K (Hartree): -439.036599
Enthalpy at 298.15 K (Hartree): -439.035655
Free energy at 298.15 K (Hartree): -439.077061
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1724.633812929
Atomization energy at 298.15 K (kcal/mol): -1735.680481365
Atomization enthalpy at 298.15 K (kcal/mol): -1745.756393378
Atomization free energy at 298.15 K (kcal/mol): -1601.939488195