Molecule SMILES: C1CC12CC(=O)NC2=O
Rotational constants A, B, C (GHz): 3.0021, 1.44345, 1.06241
Dipole moment mu (Debye): 2.1684
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1094.6391
Zero-point vibrational energy (Hartree): 0.125707
Internal energy at 0 K (Hartree): -437.964345
Internal energy at 298.15 K (Hartree): -437.956764
Enthalpy at 298.15 K (Hartree): -437.95582
Free energy at 298.15 K (Hartree): -437.996827
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1674.6853515471
Atomization energy at 298.15 K (kcal/mol): -1684.1488147761
Atomization enthalpy at 298.15 K (kcal/mol): -1693.038734779
Atomization free energy at 298.15 K (kcal/mol): -1565.305512775