Molecule SMILES: C1C2C=CC11COCC21
Rotational constants A, B, C (GHz): 3.51572, 1.67578, 1.44586
Dipole moment mu (Debye): 1.51
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 945.6415
Zero-point vibrational energy (Hartree): 0.162407
Internal energy at 0 K (Hartree): -385.842056
Internal energy at 298.15 K (Hartree): -385.835432
Enthalpy at 298.15 K (Hartree): -385.834488
Free energy at 298.15 K (Hartree): -385.872832
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1882.8853076391
Atomization energy at 298.15 K (kcal/mol): -1895.6162102311
Atomization enthalpy at 298.15 K (kcal/mol): -1906.285118249
Atomization free energy at 298.15 K (kcal/mol): -1752.9426264461