Molecule SMILES: N=C1NC(=O)CC2CN12
Rotational constants A, B, C (GHz): 2.70295, 1.69817, 1.12094
Dipole moment mu (Debye): 1.8205
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1039.6881
Zero-point vibrational energy (Hartree): 0.12704
Internal energy at 0 K (Hartree): -434.091934
Internal energy at 298.15 K (Hartree): -434.084646
Enthalpy at 298.15 K (Hartree): -434.083701
Free energy at 298.15 K (Hartree): -434.123885
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1593.873487509
Atomization energy at 298.15 K (kcal/mol): -1603.520183366
Atomization enthalpy at 298.15 K (kcal/mol): -1612.40947586
Atomization free energy at 298.15 K (kcal/mol): -1483.800251292