Molecule SMILES: ON=C1CC2OCC12
Rotational constants A, B, C (GHz): 5.17557, 1.44663, 1.28621
Dipole moment mu (Debye): 1.2078
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 933.9206
Zero-point vibrational energy (Hartree): 0.118602
Internal energy at 0 K (Hartree): -399.715016
Internal energy at 298.15 K (Hartree): -399.708014
Enthalpy at 298.15 K (Hartree): -399.707069
Free energy at 298.15 K (Hartree): -399.746464
Heat capacity at 298.15 K (cal/mol K): 26.284
Atomization energy at 0 K (kcal/mol): -1422.077211034
Atomization energy at 298.15 K (kcal/mol): -1431.014821721
Atomization enthalpy at 298.15 K (kcal/mol): -1439.311745719
Atomization free energy at 298.15 K (kcal/mol): -1321.175646361