Molecule SMILES: C1CC12CNC(=O)NC2
Rotational constants A, B, C (GHz): 3.69913, 1.22045, 1.06018
Dipole moment mu (Debye): 4.2168
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1163.8293
Zero-point vibrational energy (Hartree): 0.162325
Internal energy at 0 K (Hartree): -419.246605
Internal energy at 298.15 K (Hartree): -419.238461
Enthalpy at 298.15 K (Hartree): -419.237517
Free energy at 298.15 K (Hartree): -419.279376
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1839.192483478
Atomization energy at 298.15 K (kcal/mol): -1850.968317372
Atomization enthalpy at 298.15 K (kcal/mol): -1861.63722539
Atomization free energy at 298.15 K (kcal/mol): -1709.885468902