Molecule SMILES: OC1CN(C=N)C(=O)C1
Rotational constants A, B, C (GHz): 2.39412, 1.44675, 1.01913
Dipole moment mu (Debye): 0.8873
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1162.3961
Zero-point vibrational energy (Hartree): 0.137172
Internal energy at 0 K (Hartree): -455.193811
Internal energy at 298.15 K (Hartree): -455.185423
Enthalpy at 298.15 K (Hartree): -455.184479
Free energy at 298.15 K (Hartree): -455.227106
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1669.730540483
Atomization energy at 298.15 K (kcal/mol): -1679.575529184
Atomization enthalpy at 298.15 K (kcal/mol): -1689.058445192
Atomization free energy at 298.15 K (kcal/mol): -1553.867278723