Molecule SMILES: OC1CC23CC(CO2)C13
Rotational constants A, B, C (GHz): 2.9904, 1.75531, 1.53668
Dipole moment mu (Debye): 2.3374
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 935.6409
Zero-point vibrational energy (Hartree): 0.161254
Internal energy at 0 K (Hartree): -422.932115
Internal energy at 298.15 K (Hartree): -422.92532
Enthalpy at 298.15 K (Hartree): -422.924375
Free energy at 298.15 K (Hartree): -422.962786
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1802.7222879071
Atomization energy at 298.15 K (kcal/mol): -1815.3452589511
Atomization enthalpy at 298.15 K (kcal/mol): -1826.01353946
Atomization free energy at 298.15 K (kcal/mol): -1672.457694597