Molecule SMILES: CCC(=O)OC=N
Rotational constants A, B, C (GHz): 9.03483, 1.33173, 1.17738
Dipole moment mu (Debye): 1.0736
Isotropic polarizability alpha (Bohr^3): 57.05
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 977.6157
Zero-point vibrational energy (Hartree): 0.111738
Internal energy at 0 K (Hartree): -361.754136
Internal energy at 298.15 K (Hartree): -361.746252
Enthalpy at 298.15 K (Hartree): -361.745308
Free energy at 298.15 K (Hartree): -361.787064
Heat capacity at 298.15 K (cal/mol K): 26.215
Atomization energy at 0 K (kcal/mol): -1350.4734140621
Atomization energy at 298.15 K (kcal/mol): -1357.9683815581
Atomization enthalpy at 298.15 K (kcal/mol): -1365.673564569
Atomization free energy at 298.15 K (kcal/mol): -1259.627681114