Molecule SMILES: CNC(=O)C1CN1C
Rotational constants A, B, C (GHz): 4.43419, 1.24363, 1.17132
Dipole moment mu (Debye): 2.7604
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1106.5646
Zero-point vibrational energy (Hartree): 0.153235
Internal energy at 0 K (Hartree): -381.120715
Internal energy at 298.15 K (Hartree): -381.11171
Enthalpy at 298.15 K (Hartree): -381.110766
Free energy at 298.15 K (Hartree): -381.154715
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1664.043426416
Atomization energy at 298.15 K (kcal/mol): -1674.389794808
Atomization enthalpy at 298.15 K (kcal/mol): -1684.46633433
Atomization free energy at 298.15 K (kcal/mol): -1544.634738806