Molecule SMILES: CC(O)CCC(C)=NO
Rotational constants A, B, C (GHz): 3.91115, 0.61213, 0.59408
Dipole moment mu (Debye): 1.6747
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1948.3323
Zero-point vibrational energy (Hartree): 0.190352
Internal energy at 0 K (Hartree): -441.455057
Internal energy at 298.15 K (Hartree): -441.443683
Enthalpy at 298.15 K (Hartree): -441.442738
Free energy at 298.15 K (Hartree): -441.492654
Heat capacity at 298.15 K (cal/mol K): 40.476
Atomization energy at 0 K (kcal/mol): -1981.5836882131
Atomization energy at 298.15 K (kcal/mol): -1993.9983262691
Atomization enthalpy at 298.15 K (kcal/mol): -2006.445594793
Atomization free energy at 298.15 K (kcal/mol): -1835.3006726601