Molecule SMILES: CC1CN(C=N)C(=O)C1
Rotational constants A, B, C (GHz): 3.33412, 1.15673, 0.88598
Dipole moment mu (Debye): 5.4251
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1313.587
Zero-point vibrational energy (Hartree): 0.160091
Internal energy at 0 K (Hartree): -419.256843
Internal energy at 298.15 K (Hartree): -419.247921
Enthalpy at 298.15 K (Hartree): -419.246977
Free energy at 298.15 K (Hartree): -419.290852
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1845.61692062
Atomization energy at 298.15 K (kcal/mol): -1856.9045525121
Atomization enthalpy at 298.15 K (kcal/mol): -1867.57346053
Atomization free energy at 298.15 K (kcal/mol): -1717.086762186