Molecule SMILES: C1C(=O)NC(=O)C(=N1)N
Rotational constants A, B, C (GHz): 3.12381, 1.45091, 0.99707
Dipole moment mu (Debye): 2.1045
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1090.6439
Zero-point vibrational energy (Hartree): 0.102715
Internal energy at 0 K (Hartree): -470.092168
Internal energy at 298.15 K (Hartree): -470.084333
Enthalpy at 298.15 K (Hartree): -470.083388
Free energy at 298.15 K (Hartree): -470.124831
Heat capacity at 298.15 K (cal/mol K): 29.101
Atomization energy at 0 K (kcal/mol): -1457.687091766
Atomization energy at 298.15 K (kcal/mol): -1465.212807203
Atomization enthalpy at 298.15 K (kcal/mol): -1472.916107687
Atomization free energy at 298.15 K (kcal/mol): -1361.175580057