Molecule SMILES: NC1=NNN=C1C1CO1
Rotational constants A, B, C (GHz): 3.24332, 1.42996, 1.05895
Dipole moment mu (Debye): 1.8175
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1076.3539
Zero-point vibrational energy (Hartree): 0.114867
Internal energy at 0 K (Hartree): -450.102714
Internal energy at 298.15 K (Hartree): -450.09498
Enthalpy at 298.15 K (Hartree): -450.094036
Free energy at 298.15 K (Hartree): -450.135388
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1452.033863185
Atomization energy at 298.15 K (kcal/mol): -1460.511509775
Atomization enthalpy at 298.15 K (kcal/mol): -1468.808433773
Atomization free energy at 298.15 K (kcal/mol): -1348.791689942