Molecule SMILES: CC12CC3C1C2(O)C3O
Rotational constants A, B, C (GHz): 2.71661, 1.70025, 1.22964
Dipole moment mu (Debye): 1.4474
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1045.2449
Zero-point vibrational energy (Hartree): 0.158372
Internal energy at 0 K (Hartree): -422.971651
Internal energy at 298.15 K (Hartree): -422.963273
Enthalpy at 298.15 K (Hartree): -422.962328
Free energy at 298.15 K (Hartree): -423.003849
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1827.5314837311
Atomization energy at 298.15 K (kcal/mol): -1839.1611080281
Atomization enthalpy at 298.15 K (kcal/mol): -1849.8293885371
Atomization free energy at 298.15 K (kcal/mol): -1698.2250966641