Molecule SMILES: CC12CC1(C)C(=O)CC2
Rotational constants A, B, C (GHz): 2.33475, 1.68587, 1.19889
Dipole moment mu (Debye): 3.0995
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1118.8145
Zero-point vibrational energy (Hartree): 0.181973
Internal energy at 0 K (Hartree): -387.13071
Internal energy at 298.15 K (Hartree): -387.121614
Enthalpy at 298.15 K (Hartree): -387.12067
Free energy at 298.15 K (Hartree): -387.164075
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -2063.6756706111
Atomization energy at 298.15 K (kcal/mol): -2076.6324764431
Atomization enthalpy at 298.15 K (kcal/mol): -2088.487376471
Atomization free energy at 298.15 K (kcal/mol): -1921.9866484471