Molecule SMILES: N=C1NC=NC(=O)N1
Rotational constants A, B, C (GHz): 4.04296, 2.04281, 1.3571
Dipole moment mu (Debye): 5.8264
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 816.994
Zero-point vibrational energy (Hartree): 0.087354
Internal energy at 0 K (Hartree): -410.91001
Internal energy at 298.15 K (Hartree): -410.903731
Enthalpy at 298.15 K (Hartree): -410.902787
Free energy at 298.15 K (Hartree): -410.940656
Heat capacity at 298.15 K (cal/mol K): 23.443
Atomization energy at 0 K (kcal/mol): -1235.301039711
Atomization energy at 298.15 K (kcal/mol): -1242.025426155
Atomization enthalpy at 298.15 K (kcal/mol): -1248.543989647
Atomization free energy at 298.15 K (kcal/mol): -1153.284358393