Molecule SMILES: OC1C=CC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.07006, 1.85465, 1.49579
Dipole moment mu (Debye): 2.6306
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 904.1244
Zero-point vibrational energy (Hartree): 0.137437
Internal energy at 0 K (Hartree): -421.735507
Internal energy at 298.15 K (Hartree): -421.728924
Enthalpy at 298.15 K (Hartree): -421.72798
Free energy at 298.15 K (Hartree): -421.766042
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1679.6916183491
Atomization energy at 298.15 K (kcal/mol): -1690.670515813
Atomization enthalpy at 298.15 K (kcal/mol): -1700.153431821
Atomization free energy at 298.15 K (kcal/mol): -1562.7126455871