Molecule SMILES: CCN=C1CNC(=O)N1
Rotational constants A, B, C (GHz): 4.40998, 0.86559, 0.73387
Dipole moment mu (Debye): 1.5394
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1525.852
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -435.333365
Internal energy at 298.15 K (Hartree): -435.324188
Enthalpy at 298.15 K (Hartree): -435.323243
Free energy at 298.15 K (Hartree): -435.368373
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1745.030992974
Atomization energy at 298.15 K (kcal/mol): -1755.269429818
Atomization enthalpy at 298.15 K (kcal/mol): -1765.344714322
Atomization free energy at 298.15 K (kcal/mol): -1623.505089998