Molecule SMILES: NC(=O)NC1CNC1=O
Rotational constants A, B, C (GHz): 3.56912, 0.98782, 0.82582
Dipole moment mu (Debye): 2.8064
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1338.2707
Zero-point vibrational energy (Hartree): 0.125174
Internal energy at 0 K (Hartree): -471.26034
Internal energy at 298.15 K (Hartree): -471.251407
Enthalpy at 298.15 K (Hartree): -471.250463
Free energy at 298.15 K (Hartree): -471.295137
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1562.8739154
Atomization energy at 298.15 K (kcal/mol): -1571.487731443
Atomization enthalpy at 298.15 K (kcal/mol): -1580.377651446
Atomization free energy at 298.15 K (kcal/mol): -1454.330546125