Molecule SMILES: O=CNC1C2NC1C2=O
Rotational constants A, B, C (GHz): 4.34566, 0.97753, 0.88199
Dipole moment mu (Debye): 3.7962
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1263.4396
Zero-point vibrational energy (Hartree): 0.11334
Internal energy at 0 K (Hartree): -453.905174
Internal energy at 298.15 K (Hartree): -453.897517
Enthalpy at 298.15 K (Hartree): -453.896572
Free energy at 298.15 K (Hartree): -453.938261
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1488.950845164
Atomization energy at 298.15 K (kcal/mol): -1497.477437456
Atomization enthalpy at 298.15 K (kcal/mol): -1505.773733945
Atomization free energy at 298.15 K (kcal/mol): -1386.3280233041