Molecule SMILES: CC1CN(C=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.06073, 1.3087, 1.02579
Dipole moment mu (Debye): 6.4415
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1173.131
Zero-point vibrational energy (Hartree): 0.136542
Internal energy at 0 K (Hartree): -455.196015
Internal energy at 298.15 K (Hartree): -455.187376
Enthalpy at 298.15 K (Hartree): -455.186432
Free energy at 298.15 K (Hartree): -455.230177
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1671.113570319
Atomization energy at 298.15 K (kcal/mol): -1680.801054261
Atomization enthalpy at 298.15 K (kcal/mol): -1690.283970269
Atomization free energy at 298.15 K (kcal/mol): -1555.794358862