Molecule SMILES: CC12CC3C(O)C1C23C
Rotational constants A, B, C (GHz): 2.44622, 1.53673, 1.26528
Dipole moment mu (Debye): 1.9473
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1118.2784
Zero-point vibrational energy (Hartree): 0.181908
Internal energy at 0 K (Hartree): -387.054123
Internal energy at 298.15 K (Hartree): -387.045206
Enthalpy at 298.15 K (Hartree): -387.044262
Free energy at 298.15 K (Hartree): -387.087019
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -2015.6166388281
Atomization energy at 298.15 K (kcal/mol): -2028.6857687711
Atomization enthalpy at 298.15 K (kcal/mol): -2040.540668799
Atomization free energy at 298.15 K (kcal/mol): -1873.6333149431