Molecule SMILES: CN=C1CNC(=O)N1C
Rotational constants A, B, C (GHz): 3.14118, 1.29532, 0.93383
Dipole moment mu (Debye): 3.3164
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1236.7955
Zero-point vibrational energy (Hartree): 0.148126
Internal energy at 0 K (Hartree): -435.331142
Internal energy at 298.15 K (Hartree): -435.32168
Enthalpy at 298.15 K (Hartree): -435.320736
Free energy at 298.15 K (Hartree): -435.366034
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1743.636040467
Atomization energy at 298.15 K (kcal/mol): -1753.695637246
Atomization enthalpy at 298.15 K (kcal/mol): -1763.771549259
Atomization free energy at 298.15 K (kcal/mol): -1622.037346447