Molecule SMILES: CC1C2C3CC2(O)C13
Rotational constants A, B, C (GHz): 3.98035, 1.88584, 1.54307
Dipole moment mu (Debye): 1.2742
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 877.8485
Zero-point vibrational energy (Hartree): 0.15371
Internal energy at 0 K (Hartree): -347.732251
Internal energy at 298.15 K (Hartree): -347.72512
Enthalpy at 298.15 K (Hartree): -347.724176
Free energy at 298.15 K (Hartree): -347.763026
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1717.8297328421
Atomization energy at 298.15 K (kcal/mol): -1729.3533081181
Atomization enthalpy at 298.15 K (kcal/mol): -1739.42984764
Atomization free energy at 298.15 K (kcal/mol): -1597.0135425451