Molecule SMILES: COC1=NCC(=N)N1C
Rotational constants A, B, C (GHz): 3.19465, 1.32857, 0.95519
Dipole moment mu (Debye): 1.6395
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1218.966
Zero-point vibrational energy (Hartree): 0.14822
Internal energy at 0 K (Hartree): -435.298251
Internal energy at 298.15 K (Hartree): -435.288931
Enthalpy at 298.15 K (Hartree): -435.287987
Free energy at 298.15 K (Hartree): -435.33334
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1722.996641948
Atomization energy at 298.15 K (kcal/mol): -1733.145345005
Atomization enthalpy at 298.15 K (kcal/mol): -1743.221257018
Atomization free energy at 298.15 K (kcal/mol): -1601.5215672011