Molecule SMILES: CC1=CN(C(=O)NC1)C
Rotational constants A, B, C (GHz): 2.94198, 1.34422, 0.93882
Dipole moment mu (Debye): 3.3003
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1252.9557
Zero-point vibrational energy (Hartree): 0.160142
Internal energy at 0 K (Hartree): -419.268841
Internal energy at 298.15 K (Hartree): -419.259418
Enthalpy at 298.15 K (Hartree): -419.258474
Free energy at 298.15 K (Hartree): -419.30404
Heat capacity at 298.15 K (cal/mol K): 33.528
Atomization energy at 0 K (kcal/mol): -1853.145773602
Atomization energy at 298.15 K (kcal/mol): -1864.119023485
Atomization enthalpy at 298.15 K (kcal/mol): -1874.787931503
Atomization free energy at 298.15 K (kcal/mol): -1725.362350878