Molecule SMILES: CNC(=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.66613, 0.8661, 0.73389
Dipole moment mu (Debye): 1.7514
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1493.3662
Zero-point vibrational energy (Hartree): 0.124425
Internal energy at 0 K (Hartree): -471.267906
Internal energy at 298.15 K (Hartree): -471.258354
Enthalpy at 298.15 K (Hartree): -471.25741
Free energy at 298.15 K (Hartree): -471.303301
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1567.621648494
Atomization energy at 298.15 K (kcal/mol): -1575.847036466
Atomization enthalpy at 298.15 K (kcal/mol): -1584.736956469
Atomization free energy at 298.15 K (kcal/mol): -1459.453529601