Molecule SMILES: CC1(C)OC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 2.70295, 1.45968, 1.19613
Dipole moment mu (Debye): 2.0176
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1093.1398
Zero-point vibrational energy (Hartree): 0.134789
Internal energy at 0 K (Hartree): -455.184707
Internal energy at 298.15 K (Hartree): -455.176106
Enthalpy at 298.15 K (Hartree): -455.175162
Free energy at 298.15 K (Hartree): -455.218124
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1664.0176985471
Atomization energy at 298.15 K (kcal/mol): -1673.7290278311
Atomization enthalpy at 298.15 K (kcal/mol): -1683.2119438391
Atomization free energy at 298.15 K (kcal/mol): -1548.2309928851