Molecule SMILES: CN=C(C(=O)NC=O)N
Rotational constants A, B, C (GHz): 3.63543, 0.95021, 0.75705
Dipole moment mu (Debye): 5.1718
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1438.6368
Zero-point vibrational energy (Hartree): 0.122916
Internal energy at 0 K (Hartree): -471.264432
Internal energy at 298.15 K (Hartree): -471.254638
Enthalpy at 298.15 K (Hartree): -471.253694
Free energy at 298.15 K (Hartree): -471.299666
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1565.441682228
Atomization energy at 298.15 K (kcal/mol): -1573.515213022
Atomization enthalpy at 298.15 K (kcal/mol): -1582.405133025
Atomization free energy at 298.15 K (kcal/mol): -1457.172534386