Molecule SMILES: N=C1NC(=CO1)C1CN1
Rotational constants A, B, C (GHz): 5.04723, 0.99348, 0.8753
Dipole moment mu (Debye): 2.9313
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1286.3809
Zero-point vibrational energy (Hartree): 0.125949
Internal energy at 0 K (Hartree): -434.056807
Internal energy at 298.15 K (Hartree): -434.048866
Enthalpy at 298.15 K (Hartree): -434.047922
Free energy at 298.15 K (Hartree): -434.089875
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1571.830978866
Atomization energy at 298.15 K (kcal/mol): -1581.067911346
Atomization enthalpy at 298.15 K (kcal/mol): -1589.957831349
Atomization free energy at 298.15 K (kcal/mol): -1462.458670202