Molecule SMILES: O=C1NC2C3NC(=C1)C23
Rotational constants A, B, C (GHz): 3.9751, 1.56892, 1.28352
Dipole moment mu (Debye): 4.5755
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 939.9513
Zero-point vibrational energy (Hartree): 0.114382
Internal energy at 0 K (Hartree): -416.717218
Internal energy at 298.15 K (Hartree): -416.710703
Enthalpy at 298.15 K (Hartree): -416.709759
Free energy at 298.15 K (Hartree): -416.747921
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1507.682616323
Atomization energy at 298.15 K (kcal/mol): -1516.9264514021
Atomization enthalpy at 298.15 K (kcal/mol): -1525.2233754
Atomization free energy at 298.15 K (kcal/mol): -1403.8198366791