Molecule SMILES: CC1CC2C(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.28464, 1.54702, 1.22836
Dipole moment mu (Debye): 2.7147
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1142.1302
Zero-point vibrational energy (Hartree): 0.181735
Internal energy at 0 K (Hartree): -387.092594
Internal energy at 298.15 K (Hartree): -387.083555
Enthalpy at 298.15 K (Hartree): -387.082611
Free energy at 298.15 K (Hartree): -387.126476
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -2039.7575375671
Atomization energy at 298.15 K (kcal/mol): -2052.7501114121
Atomization enthalpy at 298.15 K (kcal/mol): -2064.60501144
Atomization free energy at 298.15 K (kcal/mol): -1898.3929375561