Molecule SMILES: CC(CC(C)=O)OC=N
Rotational constants A, B, C (GHz): 1.96471, 1.17433, 0.83751
Dipole moment mu (Debye): 3.7933
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1450.7276
Zero-point vibrational energy (Hartree): 0.167072
Internal energy at 0 K (Hartree): -440.312057
Internal energy at 298.15 K (Hartree): -440.301285
Enthalpy at 298.15 K (Hartree): -440.30034
Free energy at 298.15 K (Hartree): -440.349344
Heat capacity at 298.15 K (cal/mol K): 37.154
Atomization energy at 0 K (kcal/mol): -1892.1925211271
Atomization energy at 298.15 K (kcal/mol): -1903.2078141131
Atomization enthalpy at 298.15 K (kcal/mol): -1914.4690906271
Atomization free energy at 298.15 K (kcal/mol): -1759.085939556