Molecule SMILES: CCCC(=O)OC=N
Rotational constants A, B, C (GHz): 7.19412, 0.83287, 0.75683
Dipole moment mu (Debye): 1.2038
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1484.3306
Zero-point vibrational energy (Hartree): 0.140128
Internal energy at 0 K (Hartree): -401.042584
Internal energy at 298.15 K (Hartree): -401.033374
Enthalpy at 298.15 K (Hartree): -401.03243
Free energy at 298.15 K (Hartree): -401.077683
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1627.286459232
Atomization energy at 298.15 K (kcal/mol): -1636.615635535
Atomization enthalpy at 298.15 K (kcal/mol): -1646.099179052
Atomization free energy at 298.15 K (kcal/mol): -1515.304968146