Molecule SMILES: CC1=NC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.60244, 1.50247, 1.44625
Dipole moment mu (Debye): 2.4246
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 968.8421
Zero-point vibrational energy (Hartree): 0.137718
Internal energy at 0 K (Hartree): -417.97783
Internal energy at 298.15 K (Hartree): -417.97075
Enthalpy at 298.15 K (Hartree): -417.969806
Free energy at 298.15 K (Hartree): -418.009279
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1670.876371917
Atomization energy at 298.15 K (kcal/mol): -1681.542769899
Atomization enthalpy at 298.15 K (kcal/mol): -1691.025685907
Atomization free energy at 298.15 K (kcal/mol): -1554.110752215