Molecule SMILES: ON=C1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.81041, 1.15347, 1.09777
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1107.6328
Zero-point vibrational energy (Hartree): 0.12294
Internal energy at 0 K (Hartree): -437.705426
Internal energy at 298.15 K (Hartree): -437.698158
Enthalpy at 298.15 K (Hartree): -437.697214
Free energy at 298.15 K (Hartree): -437.737011
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1512.211348776
Atomization energy at 298.15 K (kcal/mol): -1521.871222322
Atomization enthalpy at 298.15 K (kcal/mol): -1530.761142325
Atomization free energy at 298.15 K (kcal/mol): -1402.268634431