Molecule SMILES: CC1C2C3C(O)C2(O)C13
Rotational constants A, B, C (GHz): 3.05404, 1.37497, 1.12706
Dipole moment mu (Debye): 1.4002
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1131.0164
Zero-point vibrational energy (Hartree): 0.158144
Internal energy at 0 K (Hartree): -422.949565
Internal energy at 298.15 K (Hartree): -422.94116
Enthalpy at 298.15 K (Hartree): -422.940216
Free energy at 298.15 K (Hartree): -422.981968
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1813.6723199571
Atomization energy at 298.15 K (kcal/mol): -1825.2850015111
Atomization enthalpy at 298.15 K (kcal/mol): -1835.9539095291
Atomization free energy at 298.15 K (kcal/mol): -1684.4945722351