Molecule SMILES: NC1=C(O)C(=N)N=CN1
Rotational constants A, B, C (GHz): 2.42359, 1.90187, 1.06876
Dipole moment mu (Debye): 4.9478
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1045.4889
Zero-point vibrational energy (Hartree): 0.115727
Internal energy at 0 K (Hartree): -450.169777
Internal energy at 298.15 K (Hartree): -450.162018
Enthalpy at 298.15 K (Hartree): -450.161074
Free energy at 298.15 K (Hartree): -450.201696
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1494.116499252
Atomization energy at 298.15 K (kcal/mol): -1502.578458117
Atomization enthalpy at 298.15 K (kcal/mol): -1510.875382115
Atomization free energy at 298.15 K (kcal/mol): -1390.400556714