Molecule SMILES: CNC(=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.76923, 1.05392, 0.84808
Dipole moment mu (Debye): 0.936
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1348.1442
Zero-point vibrational energy (Hartree): 0.135359
Internal energy at 0 K (Hartree): -455.172207
Internal energy at 298.15 K (Hartree): -455.162759
Enthalpy at 298.15 K (Hartree): -455.161815
Free energy at 298.15 K (Hartree): -455.207452
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1656.1738360471
Atomization energy at 298.15 K (kcal/mol): -1665.353665208
Atomization enthalpy at 298.15 K (kcal/mol): -1674.836581216
Atomization free energy at 298.15 K (kcal/mol): -1541.534216837