Molecule SMILES: C1CC12CC(=O)C2
Rotational constants A, B, C (GHz): 7.33597, 1.77593, 1.64799
Dipole moment mu (Debye): 2.7568
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 769.4955
Zero-point vibrational energy (Hartree): 0.124057
Internal energy at 0 K (Hartree): -308.511094
Internal energy at 298.15 K (Hartree): -308.504529
Enthalpy at 298.15 K (Hartree): -308.503585
Free energy at 298.15 K (Hartree): -308.542113
Heat capacity at 298.15 K (cal/mol K): 24.802
Atomization energy at 0 K (kcal/mol): -1483.242395791
Atomization energy at 298.15 K (kcal/mol): -1492.45485542
Atomization enthalpy at 298.15 K (kcal/mol): -1500.753034436
Atomization free energy at 298.15 K (kcal/mol): -1385.077397867