Molecule SMILES: NC1=NN2CC(O)C2=C1
Rotational constants A, B, C (GHz): 4.92997, 1.09909, 0.94069
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1205.7047
Zero-point vibrational energy (Hartree): 0.126507
Internal energy at 0 K (Hartree): -434.041552
Internal energy at 298.15 K (Hartree): -434.033707
Enthalpy at 298.15 K (Hartree): -434.032763
Free energy at 298.15 K (Hartree): -434.073923
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1562.258329071
Atomization energy at 298.15 K (kcal/mol): -1571.555502415
Atomization enthalpy at 298.15 K (kcal/mol): -1580.445422418
Atomization free energy at 298.15 K (kcal/mol): -1452.448646634