Molecule SMILES: CCC(O)CC(C)=NO
Rotational constants A, B, C (GHz): 3.86527, 0.70998, 0.69675
Dipole moment mu (Debye): 1.1981
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1740.1238
Zero-point vibrational energy (Hartree): 0.190314
Internal energy at 0 K (Hartree): -441.455738
Internal energy at 298.15 K (Hartree): -441.444228
Enthalpy at 298.15 K (Hartree): -441.443284
Free energy at 298.15 K (Hartree): -441.493466
Heat capacity at 298.15 K (cal/mol K): 40.573
Atomization energy at 0 K (kcal/mol): -1982.0110218421
Atomization energy at 298.15 K (kcal/mol): -1994.3403186741
Atomization enthalpy at 298.15 K (kcal/mol): -2006.788214707
Atomization free energy at 298.15 K (kcal/mol): -1835.8102099681