Molecule SMILES: CNC1CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.06192, 1.28339, 0.93686
Dipole moment mu (Debye): 5.7905
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1238.1616
Zero-point vibrational energy (Hartree): 0.148761
Internal energy at 0 K (Hartree): -435.274695
Internal energy at 298.15 K (Hartree): -435.26584
Enthalpy at 298.15 K (Hartree): -435.264896
Free energy at 298.15 K (Hartree): -435.308546
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1708.215039944
Atomization energy at 298.15 K (kcal/mol): -1718.6555346861
Atomization enthalpy at 298.15 K (kcal/mol): -1728.731446699
Atomization free energy at 298.15 K (kcal/mol): -1585.963109055