Molecule SMILES: CC(=O)NC1CNC1=O
Rotational constants A, B, C (GHz): 3.48449, 0.98229, 0.81939
Dipole moment mu (Debye): 1.9734
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1379.2467
Zero-point vibrational energy (Hartree): 0.135208
Internal energy at 0 K (Hartree): -455.198516
Internal energy at 298.15 K (Hartree): -455.189001
Enthalpy at 298.15 K (Hartree): -455.188056
Free energy at 298.15 K (Hartree): -455.234887
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1672.682970328
Atomization energy at 298.15 K (kcal/mol): -1681.8207563861
Atomization enthalpy at 298.15 K (kcal/mol): -1691.303044885
Atomization free energy at 298.15 K (kcal/mol): -1558.749926252