Molecule SMILES: CN1CC1C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.28633, 1.06619, 0.93736
Dipole moment mu (Debye): 2.2024
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1280.494
Zero-point vibrational energy (Hartree): 0.134818
Internal energy at 0 K (Hartree): -455.15853
Internal energy at 298.15 K (Hartree): -455.149269
Enthalpy at 298.15 K (Hartree): -455.148324
Free energy at 298.15 K (Hartree): -455.193122
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1647.591395454
Atomization energy at 298.15 K (kcal/mol): -1656.888568798
Atomization enthalpy at 298.15 K (kcal/mol): -1666.370857297
Atomization free energy at 298.15 K (kcal/mol): -1532.542012867