Molecule SMILES: CC(CO)C(C)=NO
Rotational constants A, B, C (GHz): 3.3948, 1.18896, 0.97781
Dipole moment mu (Debye): 1.5359
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1220.9993
Zero-point vibrational energy (Hartree): 0.162312
Internal energy at 0 K (Hartree): -402.16002
Internal energy at 298.15 K (Hartree): -402.149955
Enthalpy at 298.15 K (Hartree): -402.149011
Free energy at 298.15 K (Hartree): -402.195041
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -1700.635986242
Atomization energy at 298.15 K (kcal/mol): -1711.205747838
Atomization enthalpy at 298.15 K (kcal/mol): -1721.875283365
Atomization free energy at 298.15 K (kcal/mol): -1575.234587682