Molecule SMILES: CNC(=O)C1CCN1C
Rotational constants A, B, C (GHz): 3.03643, 1.09945, 0.98991
Dipole moment mu (Debye): 2.8537
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1321.904
Zero-point vibrational energy (Hartree): 0.182375
Internal energy at 0 K (Hartree): -420.412265
Internal energy at 298.15 K (Hartree): -420.402226
Enthalpy at 298.15 K (Hartree): -420.401281
Free energy at 298.15 K (Hartree): -420.448122
Heat capacity at 298.15 K (cal/mol K): 35.653
Atomization energy at 0 K (kcal/mol): -1942.803004504
Atomization energy at 298.15 K (kcal/mol): -1955.166814331
Atomization enthalpy at 298.15 K (kcal/mol): -1967.02108685
Atomization free energy at 298.15 K (kcal/mol): -1802.06152093