Molecule SMILES: CNC1=NCC(=O)C1O
Rotational constants A, B, C (GHz): 3.05835, 1.26655, 0.94322
Dipole moment mu (Debye): 1.8692
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1220.968
Zero-point vibrational energy (Hartree): 0.135476
Internal energy at 0 K (Hartree): -455.17079
Internal energy at 298.15 K (Hartree): -455.16167
Enthalpy at 298.15 K (Hartree): -455.160726
Free energy at 298.15 K (Hartree): -455.20498
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1655.284655794
Atomization energy at 298.15 K (kcal/mol): -1664.670307907
Atomization enthalpy at 298.15 K (kcal/mol): -1674.153223915
Atomization free energy at 298.15 K (kcal/mol): -1539.983014589