Molecule SMILES: NC1=CNC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.26802, 1.41165, 0.9873
Dipole moment mu (Debye): 2.4352
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1118.8504
Zero-point vibrational energy (Hartree): 0.115824
Internal energy at 0 K (Hartree): -450.194308
Internal energy at 298.15 K (Hartree): -450.186395
Enthalpy at 298.15 K (Hartree): -450.185451
Free energy at 298.15 K (Hartree): -450.22659
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1509.509922531
Atomization energy at 298.15 K (kcal/mol): -1517.87524501
Atomization enthalpy at 298.15 K (kcal/mol): -1526.172169008
Atomization free energy at 298.15 K (kcal/mol): -1406.02176576