Molecule SMILES: N=C1CNC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.37323, 1.79798, 1.03198
Dipole moment mu (Debye): 4.161
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1077.7911
Zero-point vibrational energy (Hartree): 0.113954
Internal energy at 0 K (Hartree): -450.165502
Internal energy at 298.15 K (Hartree): -450.157397
Enthalpy at 298.15 K (Hartree): -450.156453
Free energy at 298.15 K (Hartree): -450.198937
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1491.433898277
Atomization energy at 298.15 K (kcal/mol): -1499.678739028
Atomization enthalpy at 298.15 K (kcal/mol): -1507.975663026
Atomization free energy at 298.15 K (kcal/mol): -1388.669259383