Molecule SMILES: COC1OC(N)=NC1C
Rotational constants A, B, C (GHz): 2.24439, 1.5184, 1.00493
Dipole moment mu (Debye): 2.2673
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1219.0304
Zero-point vibrational energy (Hartree): 0.159445
Internal energy at 0 K (Hartree): -456.370465
Internal energy at 298.15 K (Hartree): -456.361202
Enthalpy at 298.15 K (Hartree): -456.360258
Free energy at 298.15 K (Hartree): -456.404539
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1780.2398954551
Atomization energy at 298.15 K (kcal/mol): -1791.312919269
Atomization enthalpy at 298.15 K (kcal/mol): -1801.981827287
Atomization free energy at 298.15 K (kcal/mol): -1651.494501434