Molecule SMILES: CNC(=O)CN1CCC1
Rotational constants A, B, C (GHz): 3.41297, 0.88368, 0.78951
Dipole moment mu (Debye): 3.8327
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1532.3753
Zero-point vibrational energy (Hartree): 0.182864
Internal energy at 0 K (Hartree): -420.415207
Internal energy at 298.15 K (Hartree): -420.405432
Enthalpy at 298.15 K (Hartree): -420.404488
Free energy at 298.15 K (Hartree): -420.450941
Heat capacity at 298.15 K (cal/mol K): 34.651
Atomization energy at 0 K (kcal/mol): -1944.649135982
Atomization energy at 298.15 K (kcal/mol): -1957.178608185
Atomization enthalpy at 298.15 K (kcal/mol): -1969.033508213
Atomization free energy at 298.15 K (kcal/mol): -1803.830468801