Molecule SMILES: C(=N)N(C=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.84472, 1.3821, 0.93018
Dipole moment mu (Debye): 4.9441
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0998
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1132.9086
Zero-point vibrational energy (Hartree): 0.076206
Internal energy at 0 K (Hartree): -468.841991
Internal energy at 298.15 K (Hartree): -468.833383
Enthalpy at 298.15 K (Hartree): -468.832439
Free energy at 298.15 K (Hartree): -468.87648
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1301.041392587
Atomization energy at 298.15 K (kcal/mol): -1306.304938079
Atomization enthalpy at 298.15 K (kcal/mol): -1312.822874062
Atomization free energy at 298.15 K (kcal/mol): -1219.046674084