Molecule SMILES: C1CC=CN(C1)C(=O)N
Rotational constants A, B, C (GHz): 3.46974, 1.20311, 0.92238
Dipole moment mu (Debye): 2.7927
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1257.0467
Zero-point vibrational energy (Hartree): 0.162341
Internal energy at 0 K (Hartree): -419.267263
Internal energy at 298.15 K (Hartree): -419.2589
Enthalpy at 298.15 K (Hartree): -419.257956
Free energy at 298.15 K (Hartree): -419.300561
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1852.1555644
Atomization energy at 298.15 K (kcal/mol): -1863.793973823
Atomization enthalpy at 298.15 K (kcal/mol): -1874.462881841
Atomization free energy at 298.15 K (kcal/mol): -1723.179247067