Molecule SMILES: CC1C2CC3(CCO3)C12
Rotational constants A, B, C (GHz): 3.16722, 1.37675, 1.1832
Dipole moment mu (Debye): 1.6182
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1139.2586
Zero-point vibrational energy (Hartree): 0.182902
Internal energy at 0 K (Hartree): -387.047238
Internal energy at 298.15 K (Hartree): -387.038861
Enthalpy at 298.15 K (Hartree): -387.037917
Free energy at 298.15 K (Hartree): -387.080349
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -2011.2962393631
Atomization energy at 298.15 K (kcal/mol): -2024.7042241661
Atomization enthalpy at 298.15 K (kcal/mol): -2036.559124194
Atomization free energy at 298.15 K (kcal/mol): -1869.4478299131