Molecule SMILES: CC12CC3C(CC1=O)C23
Rotational constants A, B, C (GHz): 2.48411, 1.99384, 1.40383
Dipole moment mu (Debye): 2.8736
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 973.6654
Zero-point vibrational energy (Hartree): 0.16026
Internal energy at 0 K (Hartree): -385.898714
Internal energy at 298.15 K (Hartree): -385.891171
Enthalpy at 298.15 K (Hartree): -385.890227
Free energy at 298.15 K (Hartree): -385.930356
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1918.438712561
Atomization energy at 298.15 K (kcal/mol): -1930.5929343821
Atomization enthalpy at 298.15 K (kcal/mol): -1941.2618424
Atomization free energy at 298.15 K (kcal/mol): -1789.0394541621