Molecule SMILES: CC1CNC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.85232, 1.33374, 0.93935
Dipole moment mu (Debye): 5.753
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1234.5345
Zero-point vibrational energy (Hartree): 0.161622
Internal energy at 0 K (Hartree): -419.266297
Internal energy at 298.15 K (Hartree): -419.257684
Enthalpy at 298.15 K (Hartree): -419.25674
Free energy at 298.15 K (Hartree): -419.29918
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1851.549390706
Atomization energy at 298.15 K (kcal/mol): -1863.030922879
Atomization enthalpy at 298.15 K (kcal/mol): -1873.699830897
Atomization free energy at 298.15 K (kcal/mol): -1722.312657138