Molecule SMILES: OC1CC=C(C1)C1CO1
Rotational constants A, B, C (GHz): 3.55192, 1.02761, 0.90886
Dipole moment mu (Debye): 2.0951
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1319.5056
Zero-point vibrational energy (Hartree): 0.159285
Internal energy at 0 K (Hartree): -423.01252
Internal energy at 298.15 K (Hartree): -423.004038
Enthalpy at 298.15 K (Hartree): -423.003094
Free energy at 298.15 K (Hartree): -423.046201
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1853.1771490521
Atomization energy at 298.15 K (kcal/mol): -1864.7415124131
Atomization enthalpy at 298.15 K (kcal/mol): -1875.410420431
Atomization free energy at 298.15 K (kcal/mol): -1724.8013578321