Molecule SMILES: C1OC2CC=CCC2O1
Rotational constants A, B, C (GHz): 3.26461, 1.52559, 1.09605
Dipole moment mu (Debye): 1.21
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1091.3257
Zero-point vibrational energy (Hartree): 0.162135
Internal energy at 0 K (Hartree): -423.038819
Internal energy at 298.15 K (Hartree): -423.031444
Enthalpy at 298.15 K (Hartree): -423.0305
Free energy at 298.15 K (Hartree): -423.071012
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1869.6800082431
Atomization energy at 298.15 K (kcal/mol): -1881.9390240671
Atomization enthalpy at 298.15 K (kcal/mol): -1892.607932085
Atomization free energy at 298.15 K (kcal/mol): -1740.3704836311