Molecule SMILES: NC1=C(N)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.42342, 1.90326, 1.07119
Dipole moment mu (Debye): 3.6187
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1046.3845
Zero-point vibrational energy (Hartree): 0.115376
Internal energy at 0 K (Hartree): -450.157079
Internal energy at 298.15 K (Hartree): -450.149127
Enthalpy at 298.15 K (Hartree): -450.148183
Free energy at 298.15 K (Hartree): -450.18932
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1486.14838997
Atomization energy at 298.15 K (kcal/mol): -1494.489239598
Atomization enthalpy at 298.15 K (kcal/mol): -1502.786163596
Atomization free energy at 298.15 K (kcal/mol): -1382.63450533