Molecule SMILES: N=C1NC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.16846, 2.0496, 1.37401
Dipole moment mu (Debye): 2.695
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 813.59
Zero-point vibrational energy (Hartree): 0.086769
Internal energy at 0 K (Hartree): -410.881568
Internal energy at 298.15 K (Hartree): -410.875269
Enthalpy at 298.15 K (Hartree): -410.874325
Free energy at 298.15 K (Hartree): -410.912405
Heat capacity at 298.15 K (cal/mol K): 23.324
Atomization energy at 0 K (kcal/mol): -1217.453428733
Atomization energy at 298.15 K (kcal/mol): -1224.165264997
Atomization enthalpy at 298.15 K (kcal/mol): -1230.683828489
Atomization free energy at 298.15 K (kcal/mol): -1135.556601634