Molecule SMILES: CC12CC(COCC1)O2
Rotational constants A, B, C (GHz): 2.76863, 1.66771, 1.29775
Dipole moment mu (Debye): 0.964
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1053.5125
Zero-point vibrational energy (Hartree): 0.18418
Internal energy at 0 K (Hartree): -424.224264
Internal energy at 298.15 K (Hartree): -424.21641
Enthalpy at 298.15 K (Hartree): -424.215466
Free energy at 298.15 K (Hartree): -424.255956
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1985.7057948341
Atomization energy at 298.15 K (kcal/mol): -1999.4413393351
Atomization enthalpy at 298.15 K (kcal/mol): -2011.296239363
Atomization free energy at 298.15 K (kcal/mol): -1842.7109264411