Molecule SMILES: C(CNC(=O)N)C#N
Rotational constants A, B, C (GHz): 7.13296, 0.88009, 0.82246
Dipole moment mu (Debye): 6.6081
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1313.1029
Zero-point vibrational energy (Hartree): 0.119394
Internal energy at 0 K (Hartree): -396.037806
Internal energy at 298.15 K (Hartree): -396.029104
Enthalpy at 298.15 K (Hartree): -396.02816
Free energy at 298.15 K (Hartree): -396.071705
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1463.755731305
Atomization energy at 298.15 K (kcal/mol): -1471.625949183
Atomization enthalpy at 298.15 K (kcal/mol): -1479.92350069
Atomization free energy at 298.15 K (kcal/mol): -1364.032001025