Molecule SMILES: NC(=O)CC1CNC1=O
Rotational constants A, B, C (GHz): 3.27089, 1.107, 0.85964
Dipole moment mu (Debye): 4.8489
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1284.2099
Zero-point vibrational energy (Hartree): 0.136907
Internal energy at 0 K (Hartree): -455.206149
Internal energy at 298.15 K (Hartree): -455.197441
Enthalpy at 298.15 K (Hartree): -455.196497
Free energy at 298.15 K (Hartree): -455.240244
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1677.472746525
Atomization energy at 298.15 K (kcal/mol): -1687.1169323461
Atomization enthalpy at 298.15 K (kcal/mol): -1696.599848354
Atomization free energy at 298.15 K (kcal/mol): -1562.1114919651