Molecule SMILES: NC1=NN2CC(O)C2=N1
Rotational constants A, B, C (GHz): 4.99052, 1.14075, 0.96996
Dipole moment mu (Debye): 1.3604
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1162.0019
Zero-point vibrational energy (Hartree): 0.114767
Internal energy at 0 K (Hartree): -450.103102
Internal energy at 298.15 K (Hartree): -450.095316
Enthalpy at 298.15 K (Hartree): -450.094372
Free energy at 298.15 K (Hartree): -450.135532
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1452.277336677
Atomization energy at 298.15 K (kcal/mol): -1460.722352799
Atomization enthalpy at 298.15 K (kcal/mol): -1469.019276797
Atomization free energy at 298.15 K (kcal/mol): -1348.882051238