Molecule SMILES: CC1=NC2C3NC2C3O1
Rotational constants A, B, C (GHz): 4.6453, 1.40883, 1.24038
Dipole moment mu (Debye): 2.1837
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1016.7191
Zero-point vibrational energy (Hartree): 0.138472
Internal energy at 0 K (Hartree): -417.96083
Internal energy at 298.15 K (Hartree): -417.954009
Enthalpy at 298.15 K (Hartree): -417.953065
Free energy at 298.15 K (Hartree): -417.991955
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1660.208718917
Atomization energy at 298.15 K (kcal/mol): -1671.03764173
Atomization enthalpy at 298.15 K (kcal/mol): -1680.520557738
Atomization free energy at 298.15 K (kcal/mol): -1543.239786299