Molecule SMILES: CC12CC1(C)C(=O)NC2
Rotational constants A, B, C (GHz): 2.44889, 1.68403, 1.21306
Dipole moment mu (Debye): 3.7342
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1090.5105
Zero-point vibrational energy (Hartree): 0.17128
Internal energy at 0 K (Hartree): -403.198244
Internal energy at 298.15 K (Hartree): -403.189264
Enthalpy at 298.15 K (Hartree): -403.18832
Free energy at 298.15 K (Hartree): -403.231398
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1957.4496920731
Atomization energy at 298.15 K (kcal/mol): -1969.5901086961
Atomization enthalpy at 298.15 K (kcal/mol): -1980.852012719
Atomization free energy at 298.15 K (kcal/mol): -1822.0056394771