Molecule SMILES: CC(C(C)=O)C(C)=NO
Rotational constants A, B, C (GHz): 2.81026, 1.0514, 0.8777
Dipole moment mu (Debye): 2.5111
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1389.8398
Zero-point vibrational energy (Hartree): 0.166235
Internal energy at 0 K (Hartree): -440.272807
Internal energy at 298.15 K (Hartree): -440.261721
Enthalpy at 298.15 K (Hartree): -440.260777
Free energy at 298.15 K (Hartree): -440.309866
Heat capacity at 298.15 K (cal/mol K): 38.751
Atomization energy at 0 K (kcal/mol): -1867.5627928771
Atomization energy at 298.15 K (kcal/mol): -1878.3810480371
Atomization enthalpy at 298.15 K (kcal/mol): -1889.6429520601
Atomization free energy at 298.15 K (kcal/mol): -1734.3131392541