Molecule SMILES: CC12CC3C(O)C1C23O
Rotational constants A, B, C (GHz): 2.52036, 1.55352, 1.28961
Dipole moment mu (Debye): 1.9152
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1064.1635
Zero-point vibrational energy (Hartree): 0.158377
Internal energy at 0 K (Hartree): -422.971588
Internal energy at 298.15 K (Hartree): -422.963044
Enthalpy at 298.15 K (Hartree): -422.9621
Free energy at 298.15 K (Hartree): -423.004054
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -1827.4919506641
Atomization energy at 298.15 K (kcal/mol): -1839.0174084671
Atomization enthalpy at 298.15 K (kcal/mol): -1849.6863164851
Atomization free energy at 298.15 K (kcal/mol): -1698.3537360091