Molecule SMILES: C1OC2CCC=C12
Rotational constants A, B, C (GHz): 5.60782, 2.72506, 2.0118
Dipole moment mu (Debye): 1.5291
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 650.6024
Zero-point vibrational energy (Hartree): 0.126944
Internal energy at 0 K (Hartree): -308.482454
Internal energy at 298.15 K (Hartree): -308.476776
Enthalpy at 298.15 K (Hartree): -308.475832
Free energy at 298.15 K (Hartree): -308.511729
Heat capacity at 298.15 K (cal/mol K): 22.11
Atomization energy at 0 K (kcal/mol): -1465.270538031
Atomization energy at 298.15 K (kcal/mol): -1475.039598143
Atomization enthalpy at 298.15 K (kcal/mol): -1483.337777159
Atomization free energy at 298.15 K (kcal/mol): -1366.011164411