Molecule SMILES: O=C1CC23CC(CO2)C13
Rotational constants A, B, C (GHz): 3.26922, 1.59477, 1.49427
Dipole moment mu (Debye): 3.4276
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 934.7453
Zero-point vibrational energy (Hartree): 0.136773
Internal energy at 0 K (Hartree): -421.752669
Internal energy at 298.15 K (Hartree): -421.745982
Enthalpy at 298.15 K (Hartree): -421.745038
Free energy at 298.15 K (Hartree): -421.78352
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1690.4609278071
Atomization energy at 298.15 K (kcal/mol): -1701.3745643351
Atomization enthalpy at 298.15 K (kcal/mol): -1710.857480343
Atomization free energy at 298.15 K (kcal/mol): -1573.680247889