Molecule SMILES: CNC(=O)C1CNC1=O
Rotational constants A, B, C (GHz): 2.79422, 1.27207, 0.92931
Dipole moment mu (Debye): 1.5356
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1240.1066
Zero-point vibrational energy (Hartree): 0.136311
Internal energy at 0 K (Hartree): -455.200574
Internal energy at 298.15 K (Hartree): -455.191378
Enthalpy at 298.15 K (Hartree): -455.190434
Free energy at 298.15 K (Hartree): -455.235516
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1673.9743838501
Atomization energy at 298.15 K (kcal/mol): -1683.312345279
Atomization enthalpy at 298.15 K (kcal/mol): -1692.795261287
Atomization free energy at 298.15 K (kcal/mol): -1559.144629413