Molecule SMILES: CC(O)C(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.44504, 1.03916, 0.87081
Dipole moment mu (Debye): 1.7541
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1445.6073
Zero-point vibrational energy (Hartree): 0.190207
Internal energy at 0 K (Hartree): -441.451893
Internal energy at 298.15 K (Hartree): -441.440496
Enthalpy at 298.15 K (Hartree): -441.439551
Free energy at 298.15 K (Hartree): -441.488999
Heat capacity at 298.15 K (cal/mol K): 41.161
Atomization energy at 0 K (kcal/mol): -1979.5982497371
Atomization energy at 298.15 K (kcal/mol): -1991.9984550861
Atomization enthalpy at 298.15 K (kcal/mol): -2004.44572361
Atomization free energy at 298.15 K (kcal/mol): -1833.007127265