Molecule SMILES: CC12CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 5.15016, 1.53535, 1.41876
Dipole moment mu (Debye): 3.3815
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 912.1671
Zero-point vibrational energy (Hartree): 0.128853
Internal energy at 0 K (Hartree): -383.679946
Internal energy at 298.15 K (Hartree): -383.67273
Enthalpy at 298.15 K (Hartree): -383.671786
Free energy at 298.15 K (Hartree): -383.71114
Heat capacity at 298.15 K (cal/mol K): 27.686
Atomization energy at 0 K (kcal/mol): -1548.674641748
Atomization energy at 298.15 K (kcal/mol): -1558.3671457621
Atomization enthalpy at 298.15 K (kcal/mol): -1567.257693274
Atomization free energy at 298.15 K (kcal/mol): -1441.2363158221