Molecule SMILES: N=C1NC(=N)NC(=O)N1
Rotational constants A, B, C (GHz): 2.02366, 1.99433, 1.00445
Dipole moment mu (Debye): 1.0891
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1083.9201
Zero-point vibrational energy (Hartree): 0.104704
Internal energy at 0 K (Hartree): -466.273887
Internal energy at 298.15 K (Hartree): -466.266355
Enthalpy at 298.15 K (Hartree): -466.265411
Free energy at 298.15 K (Hartree): -466.306228
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1410.842289898
Atomization energy at 298.15 K (kcal/mol): -1418.557513053
Atomization enthalpy at 298.15 K (kcal/mol): -1426.261441046
Atomization free energy at 298.15 K (kcal/mol): -1313.768530125