Molecule SMILES: CNC(=O)n1cnnn1
Rotational constants A, B, C (GHz): 4.59425, 1.11933, 0.9052
Dipole moment mu (Debye): 4.2775
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1207.5871
Zero-point vibrational energy (Hartree): 0.102052
Internal energy at 0 K (Hartree): -466.201051
Internal energy at 298.15 K (Hartree): -466.192996
Enthalpy at 298.15 K (Hartree): -466.192052
Free energy at 298.15 K (Hartree): -466.23472
Heat capacity at 298.15 K (cal/mol K): 27.526
Atomization energy at 0 K (kcal/mol): -1365.137044374
Atomization energy at 298.15 K (kcal/mol): -1372.524080322
Atomization enthalpy at 298.15 K (kcal/mol): -1380.228008315
Atomization free energy at 298.15 K (kcal/mol): -1268.896616553