Molecule SMILES: CCC(CO)OC=NC
Rotational constants A, B, C (GHz): 2.12612, 0.91755, 0.70213
Dipole moment mu (Debye): 2.8344
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1702.5177
Zero-point vibrational energy (Hartree): 0.191311
Internal energy at 0 K (Hartree): -441.482566
Internal energy at 298.15 K (Hartree): -441.471474
Enthalpy at 298.15 K (Hartree): -441.47053
Free energy at 298.15 K (Hartree): -441.519896
Heat capacity at 298.15 K (cal/mol K): 38.82
Atomization energy at 0 K (kcal/mol): -1998.8458332941
Atomization energy at 298.15 K (kcal/mol): -2011.4374288881
Atomization enthalpy at 298.15 K (kcal/mol): -2023.8853249211
Atomization free energy at 298.15 K (kcal/mol): -1852.3952728381