Molecule SMILES: NC(CNC=O)C#N
Rotational constants A, B, C (GHz): 4.30075, 1.03808, 0.87412
Dipole moment mu (Debye): 4.8551
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1237.5776
Zero-point vibrational energy (Hartree): 0.119516
Internal energy at 0 K (Hartree): -396.010359
Internal energy at 298.15 K (Hartree): -396.001734
Enthalpy at 298.15 K (Hartree): -396.00079
Free energy at 298.15 K (Hartree): -396.044582
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1446.532491782
Atomization energy at 298.15 K (kcal/mol): -1454.451027853
Atomization enthalpy at 298.15 K (kcal/mol): -1462.74857936
Atomization free energy at 298.15 K (kcal/mol): -1347.012074418