Molecule SMILES: CC1CC11CNC(=O)N1
Rotational constants A, B, C (GHz): 4.02474, 1.06747, 0.96706
Dipole moment mu (Debye): 4.1413
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1263.4355
Zero-point vibrational energy (Hartree): 0.160651
Internal energy at 0 K (Hartree): -419.246772
Internal energy at 298.15 K (Hartree): -419.23824
Enthalpy at 298.15 K (Hartree): -419.237296
Free energy at 298.15 K (Hartree): -419.27979
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1839.2972774811
Atomization energy at 298.15 K (kcal/mol): -1850.8296378831
Atomization enthalpy at 298.15 K (kcal/mol): -1861.4985459011
Atomization free energy at 298.15 K (kcal/mol): -1710.145257628