Molecule SMILES: CC12CC(O)(C1)C21CO1
Rotational constants A, B, C (GHz): 2.16087, 1.85771, 1.29704
Dipole moment mu (Debye): 2.5487
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1049.2065
Zero-point vibrational energy (Hartree): 0.157618
Internal energy at 0 K (Hartree): -422.956559
Internal energy at 298.15 K (Hartree): -422.948006
Enthalpy at 298.15 K (Hartree): -422.947061
Free energy at 298.15 K (Hartree): -422.989054
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1818.0611179031
Atomization energy at 298.15 K (kcal/mol): -1829.5809281251
Atomization enthalpy at 298.15 K (kcal/mol): -1840.2492086341
Atomization free energy at 298.15 K (kcal/mol): -1688.941101009