Molecule SMILES: C1CC23CC(CO2)CC13
Rotational constants A, B, C (GHz): 2.8921, 1.83797, 1.50458
Dipole moment mu (Debye): 1.4636
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 966.3396
Zero-point vibrational energy (Hartree): 0.186463
Internal energy at 0 K (Hartree): -387.082942
Internal energy at 298.15 K (Hartree): -387.076205
Enthalpy at 298.15 K (Hartree): -387.075261
Free energy at 298.15 K (Hartree): -387.113541
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -2033.7008206991
Atomization energy at 298.15 K (kcal/mol): -2048.1379202621
Atomization enthalpy at 298.15 K (kcal/mol): -2059.99282029
Atomization free energy at 298.15 K (kcal/mol): -1890.2761086411