Molecule SMILES: CC12CC(CO1)OCC2
Rotational constants A, B, C (GHz): 2.60093, 1.75601, 1.47399
Dipole moment mu (Debye): 0.8586
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1001.9962
Zero-point vibrational energy (Hartree): 0.184904
Internal energy at 0 K (Hartree): -424.246034
Internal energy at 298.15 K (Hartree): -424.238407
Enthalpy at 298.15 K (Hartree): -424.237462
Free energy at 298.15 K (Hartree): -424.277465
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1999.3666657641
Atomization energy at 298.15 K (kcal/mol): -2013.2446548081
Atomization enthalpy at 298.15 K (kcal/mol): -2025.0989273271
Atomization free energy at 298.15 K (kcal/mol): -1856.2080175221