Molecule SMILES: CN(C)C12CC1NC2=O
Rotational constants A, B, C (GHz): 2.58381, 1.52854, 1.12719
Dipole moment mu (Debye): 3.6745
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1127.4913
Zero-point vibrational energy (Hartree): 0.158687
Internal energy at 0 K (Hartree): -419.178053
Internal energy at 298.15 K (Hartree): -419.169233
Enthalpy at 298.15 K (Hartree): -419.168289
Free energy at 298.15 K (Hartree): -419.211444
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1796.17548651
Atomization energy at 298.15 K (kcal/mol): -1807.5271243201
Atomization enthalpy at 298.15 K (kcal/mol): -1818.196032338
Atomization free energy at 298.15 K (kcal/mol): -1667.257527514