Molecule SMILES: NC1=NC=C(O)NC1=N
Rotational constants A, B, C (GHz): 3.23987, 1.42025, 0.98797
Dipole moment mu (Debye): 2.7168
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1115.5875
Zero-point vibrational energy (Hartree): 0.114759
Internal energy at 0 K (Hartree): -450.169012
Internal energy at 298.15 K (Hartree): -450.161091
Enthalpy at 298.15 K (Hartree): -450.160147
Free energy at 298.15 K (Hartree): -450.200971
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1493.636454867
Atomization energy at 298.15 K (kcal/mol): -1501.996757274
Atomization enthalpy at 298.15 K (kcal/mol): -1510.293681272
Atomization free energy at 298.15 K (kcal/mol): -1389.945612689