Molecule SMILES: OC12CC3(CC(=O)C13)C2
Rotational constants A, B, C (GHz): 3.16697, 1.45142, 1.20005
Dipole moment mu (Debye): 3.5684
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1039.987
Zero-point vibrational energy (Hartree): 0.134822
Internal energy at 0 K (Hartree): -421.727403
Internal energy at 298.15 K (Hartree): -421.719858
Enthalpy at 298.15 K (Hartree): -421.718914
Free energy at 298.15 K (Hartree): -421.759143
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1674.6062854131
Atomization energy at 298.15 K (kcal/mol): -1684.9815192191
Atomization enthalpy at 298.15 K (kcal/mol): -1694.464435227
Atomization free energy at 298.15 K (kcal/mol): -1558.3834609961