Molecule SMILES: NC12C(O)C1NC2C#N
Rotational constants A, B, C (GHz): 2.22514, 1.54253, 1.3586
Dipole moment mu (Debye): 6.4964
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1024.6592
Zero-point vibrational energy (Hartree): 0.124667
Internal energy at 0 K (Hartree): -434.009759
Internal energy at 298.15 K (Hartree): -434.001338
Enthalpy at 298.15 K (Hartree): -434.000393
Free energy at 298.15 K (Hartree): -434.042551
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1542.307935434
Atomization energy at 298.15 K (kcal/mol): -1551.243663594
Atomization enthalpy at 298.15 K (kcal/mol): -1560.132956088
Atomization free energy at 298.15 K (kcal/mol): -1432.762434286