Molecule SMILES: CC1NCC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.90022, 1.44005, 1.00666
Dipole moment mu (Debye): 3.5382
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1150.8977
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -455.185297
Internal energy at 298.15 K (Hartree): -455.177028
Enthalpy at 298.15 K (Hartree): -455.176084
Free energy at 298.15 K (Hartree): -455.218646
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1664.387928857
Atomization energy at 298.15 K (kcal/mol): -1674.307591129
Atomization enthalpy at 298.15 K (kcal/mol): -1683.790507137
Atomization free energy at 298.15 K (kcal/mol): -1548.558552583