Molecule SMILES: NC1(CNC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.28475, 1.55706, 1.39522
Dipole moment mu (Debye): 5.0454
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1035.188
Zero-point vibrational energy (Hartree): 0.148698
Internal energy at 0 K (Hartree): -435.244166
Internal energy at 298.15 K (Hartree): -435.235384
Enthalpy at 298.15 K (Hartree): -435.23444
Free energy at 298.15 K (Hartree): -435.277726
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1689.057817683
Atomization energy at 298.15 K (kcal/mol): -1699.544120582
Atomization enthalpy at 298.15 K (kcal/mol): -1709.620032595
Atomization free energy at 298.15 K (kcal/mol): -1566.623281675