Molecule SMILES: N=C1CCOC(=N)CO1
Rotational constants A, B, C (GHz): 3.20145, 1.33476, 1.01534
Dipole moment mu (Debye): 1.7984
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1142.9853
Zero-point vibrational energy (Hartree): 0.137906
Internal energy at 0 K (Hartree): -455.154133
Internal energy at 298.15 K (Hartree): -455.146177
Enthalpy at 298.15 K (Hartree): -455.145233
Free energy at 298.15 K (Hartree): -455.187208
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1644.832238381
Atomization energy at 298.15 K (kcal/mol): -1654.94831097
Atomization enthalpy at 298.15 K (kcal/mol): -1664.431226978
Atomization free energy at 298.15 K (kcal/mol): -1528.830924641