Molecule SMILES: CC(CCOC=N)=NO
Rotational constants A, B, C (GHz): 5.65316, 0.54319, 0.52304
Dipole moment mu (Debye): 3.2903
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 2060.5175
Zero-point vibrational energy (Hartree): 0.156185
Internal energy at 0 K (Hartree): -456.301628
Internal energy at 298.15 K (Hartree): -456.290808
Enthalpy at 298.15 K (Hartree): -456.289864
Free energy at 298.15 K (Hartree): -456.340356
Heat capacity at 298.15 K (cal/mol K): 36.291
Atomization energy at 0 K (kcal/mol): -1737.0440584221
Atomization energy at 298.15 K (kcal/mol): -1747.140050723
Atomization enthalpy at 298.15 K (kcal/mol): -1757.8089587411
Atomization free energy at 298.15 K (kcal/mol): -1611.219091287