Molecule SMILES: CC12CC3(C1)OC(=O)C23
Rotational constants A, B, C (GHz): 3.49937, 1.36799, 1.18409
Dipole moment mu (Debye): 4.5062
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1066.4589
Zero-point vibrational energy (Hartree): 0.135097
Internal energy at 0 K (Hartree): -421.73169
Internal energy at 298.15 K (Hartree): -421.724262
Enthalpy at 298.15 K (Hartree): -421.723318
Free energy at 298.15 K (Hartree): -421.763283
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1677.2964164961
Atomization energy at 298.15 K (kcal/mol): -1687.7450688551
Atomization enthalpy at 298.15 K (kcal/mol): -1697.2279848631
Atomization free energy at 298.15 K (kcal/mol): -1560.9813482561