Molecule SMILES: CC12CC(COC1=O)O2
Rotational constants A, B, C (GHz): 2.41038, 2.0885, 1.36457
Dipole moment mu (Debye): 4.0655
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 953.01
Zero-point vibrational energy (Hartree): 0.136451
Internal energy at 0 K (Hartree): -458.986905
Internal energy at 298.15 K (Hartree): -458.97934
Enthalpy at 298.15 K (Hartree): -458.978395
Free energy at 298.15 K (Hartree): -459.018718
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1700.7702731681
Atomization energy at 298.15 K (kcal/mol): -1711.132329285
Atomization enthalpy at 298.15 K (kcal/mol): -1720.6146177841
Atomization free energy at 298.15 K (kcal/mol): -1584.337233236