Molecule SMILES: CC12CC1(C=O)C(=O)O2
Rotational constants A, B, C (GHz): 2.28906, 1.67563, 1.18096
Dipole moment mu (Debye): 2.6308
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1040.4667
Zero-point vibrational energy (Hartree): 0.110302
Internal energy at 0 K (Hartree): -457.779011
Internal energy at 298.15 K (Hartree): -457.770725
Enthalpy at 298.15 K (Hartree): -457.769781
Free energy at 298.15 K (Hartree): -457.812069
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1570.6575370361
Atomization energy at 298.15 K (kcal/mol): -1578.7900536761
Atomization enthalpy at 298.15 K (kcal/mol): -1587.0869776741
Atomization free energy at 298.15 K (kcal/mol): -1468.3767075811