Molecule SMILES: O=C1CC=C2CCC2O1
Rotational constants A, B, C (GHz): 3.53031, 1.40333, 1.07291
Dipole moment mu (Debye): 4.2995
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1099.0785
Zero-point vibrational energy (Hartree): 0.137302
Internal energy at 0 K (Hartree): -421.854628
Internal energy at 298.15 K (Hartree): -421.847279
Enthalpy at 298.15 K (Hartree): -421.846335
Free energy at 298.15 K (Hartree): -421.886695
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1754.4411179381
Atomization energy at 298.15 K (kcal/mol): -1764.9393435081
Atomization enthalpy at 298.15 K (kcal/mol): -1774.422259516
Atomization free energy at 298.15 K (kcal/mol): -1638.423488964