Molecule SMILES: CC12CC3(CO3)CC1O2
Rotational constants A, B, C (GHz): 3.60634, 1.28644, 1.15301
Dipole moment mu (Debye): 3.3993
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1126.8032
Zero-point vibrational energy (Hartree): 0.158461
Internal energy at 0 K (Hartree): -423.009387
Internal energy at 298.15 K (Hartree): -423.001321
Enthalpy at 298.15 K (Hartree): -423.000377
Free energy at 298.15 K (Hartree): -423.041784
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1851.2111633551
Atomization energy at 298.15 K (kcal/mol): -1863.0365704601
Atomization enthalpy at 298.15 K (kcal/mol): -1873.7054784781
Atomization free energy at 298.15 K (kcal/mol): -1722.0296505791