Molecule SMILES: CNC1=NC2C(N)C2O1
Rotational constants A, B, C (GHz): 3.38311, 1.23383, 1.17994
Dipole moment mu (Debye): 2.3967
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1133.9081
Zero-point vibrational energy (Hartree): 0.149151
Internal energy at 0 K (Hartree): -435.254253
Internal energy at 298.15 K (Hartree): -435.245457
Enthalpy at 298.15 K (Hartree): -435.244513
Free energy at 298.15 K (Hartree): -435.287986
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1695.387500966
Atomization energy at 298.15 K (kcal/mol): -1705.865018739
Atomization enthalpy at 298.15 K (kcal/mol): -1715.940930752
Atomization free energy at 298.15 K (kcal/mol): -1573.061524015