Molecule SMILES: CC1C2C3CC(O3)C12C
Rotational constants A, B, C (GHz): 2.30322, 1.94211, 1.38816
Dipole moment mu (Debye): 1.6953
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1035.1488
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -387.045372
Internal energy at 298.15 K (Hartree): -387.037269
Enthalpy at 298.15 K (Hartree): -387.036325
Free energy at 298.15 K (Hartree): -387.077487
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -2010.1253075691
Atomization energy at 298.15 K (kcal/mol): -2023.7052298381
Atomization enthalpy at 298.15 K (kcal/mol): -2035.560129866
Atomization free energy at 298.15 K (kcal/mol): -1867.6518991551