Molecule SMILES: CCC(CC#N)OC=N
Rotational constants A, B, C (GHz): 1.84939, 1.26091, 0.79978
Dipole moment mu (Debye): 4.4296
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1436.5755
Zero-point vibrational energy (Hartree): 0.157396
Internal energy at 0 K (Hartree): -419.226723
Internal energy at 298.15 K (Hartree): -419.216465
Enthalpy at 298.15 K (Hartree): -419.215521
Free energy at 298.15 K (Hartree): -419.263083
Heat capacity at 298.15 K (cal/mol K): 35.438
Atomization energy at 0 K (kcal/mol): -1826.71634954
Atomization energy at 298.15 K (kcal/mol): -1837.1656294081
Atomization enthalpy at 298.15 K (kcal/mol): -1847.8345374261
Atomization free energy at 298.15 K (kcal/mol): -1699.6614647651