Molecule SMILES: C1CN1C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.85223, 1.65254, 1.24839
Dipole moment mu (Debye): 1.9946
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 949.5403
Zero-point vibrational energy (Hartree): 0.119599
Internal energy at 0 K (Hartree): -395.983086
Internal energy at 298.15 K (Hartree): -395.975199
Enthalpy at 298.15 K (Hartree): -395.974255
Free energy at 298.15 K (Hartree): -396.01564
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1429.418438825
Atomization energy at 298.15 K (kcal/mol): -1437.800076538
Atomization enthalpy at 298.15 K (kcal/mol): -1446.097628045
Atomization free energy at 298.15 K (kcal/mol): -1328.85070894