Molecule SMILES: CC(=O)C1CC2(C)CC12
Rotational constants A, B, C (GHz): 3.77246, 1.03327, 1.0001
Dipole moment mu (Debye): 2.724
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1315.1555
Zero-point vibrational energy (Hartree): 0.180728
Internal energy at 0 K (Hartree): -387.091387
Internal energy at 298.15 K (Hartree): -387.081905
Enthalpy at 298.15 K (Hartree): -387.080961
Free energy at 298.15 K (Hartree): -387.126037
Heat capacity at 298.15 K (cal/mol K): 35.296
Atomization energy at 0 K (kcal/mol): -2039.000134204
Atomization energy at 298.15 K (kcal/mol): -2051.714721562
Atomization enthalpy at 298.15 K (kcal/mol): -2063.56962159
Atomization free energy at 298.15 K (kcal/mol): -1898.117461105