Molecule SMILES: O=C1C2CNC(=O)C1N2
Rotational constants A, B, C (GHz): 2.5783, 1.68999, 1.40685
Dipole moment mu (Debye): 3.9994
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 944.8707
Zero-point vibrational energy (Hartree): 0.11535
Internal energy at 0 K (Hartree): -453.965239
Internal energy at 298.15 K (Hartree): -453.958197
Enthalpy at 298.15 K (Hartree): -453.957253
Free energy at 298.15 K (Hartree): -453.996855
Heat capacity at 298.15 K (cal/mol K): 27.076
Atomization energy at 0 K (kcal/mol): -1526.642173249
Atomization energy at 298.15 K (kcal/mol): -1535.5546835761
Atomization enthalpy at 298.15 K (kcal/mol): -1543.851607574
Atomization free energy at 298.15 K (kcal/mol): -1423.09628565