Molecule SMILES: C(C#N)C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 4.12507, 0.88738, 0.73447
Dipole moment mu (Debye): 5.7208
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1432.4014
Zero-point vibrational energy (Hartree): 0.112897
Internal energy at 0 K (Hartree): -450.19025
Internal energy at 298.15 K (Hartree): -450.181008
Enthalpy at 298.15 K (Hartree): -450.180064
Free energy at 298.15 K (Hartree): -450.225323
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1506.963491009
Atomization energy at 298.15 K (kcal/mol): -1514.494854027
Atomization enthalpy at 298.15 K (kcal/mol): -1522.791778025
Atomization free energy at 298.15 K (kcal/mol): -1405.226711857