Molecule SMILES: NC1CN2N=C(O)N=C12
Rotational constants A, B, C (GHz): 4.88791, 1.14031, 0.96765
Dipole moment mu (Debye): 3.2612
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1163.2726
Zero-point vibrational energy (Hartree): 0.115503
Internal energy at 0 K (Hartree): -450.103437
Internal energy at 298.15 K (Hartree): -450.095878
Enthalpy at 298.15 K (Hartree): -450.094933
Free energy at 298.15 K (Hartree): -450.135761
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1452.487552192
Atomization energy at 298.15 K (kcal/mol): -1461.075012857
Atomization enthalpy at 298.15 K (kcal/mol): -1469.371309346
Atomization free energy at 298.15 K (kcal/mol): -1349.025750799