Molecule SMILES: CC1CNC(=N)C(=O)C1
Rotational constants A, B, C (GHz): 2.88763, 1.3153, 0.93714
Dipole moment mu (Debye): 4.6447
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1246.5813
Zero-point vibrational energy (Hartree): 0.160848
Internal energy at 0 K (Hartree): -419.250719
Internal energy at 298.15 K (Hartree): -419.242081
Enthalpy at 298.15 K (Hartree): -419.241137
Free energy at 298.15 K (Hartree): -419.284161
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1841.774055504
Atomization energy at 298.15 K (kcal/mol): -1853.239899952
Atomization enthalpy at 298.15 K (kcal/mol): -1863.90880797
Atomization free energy at 298.15 K (kcal/mol): -1712.888099467