Molecule SMILES: CC1C(O)C2=NCCN12
Rotational constants A, B, C (GHz): 2.73069, 1.58624, 1.20555
Dipole moment mu (Debye): 2.6185
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1074.262
Zero-point vibrational energy (Hartree): 0.160712
Internal energy at 0 K (Hartree): -419.190456
Internal energy at 298.15 K (Hartree): -419.18208
Enthalpy at 298.15 K (Hartree): -419.181136
Free energy at 298.15 K (Hartree): -419.223313
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1803.958480637
Atomization energy at 298.15 K (kcal/mol): -1815.588732443
Atomization enthalpy at 298.15 K (kcal/mol): -1826.257640461
Atomization free energy at 298.15 K (kcal/mol): -1674.705431835