Molecule SMILES: CCC(OC(C)=N)C#N
Rotational constants A, B, C (GHz): 1.85779, 1.29917, 0.88551
Dipole moment mu (Debye): 4.5044
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1386.729
Zero-point vibrational energy (Hartree): 0.157117
Internal energy at 0 K (Hartree): -419.237661
Internal energy at 298.15 K (Hartree): -419.227299
Enthalpy at 298.15 K (Hartree): -419.226355
Free energy at 298.15 K (Hartree): -419.274007
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -1833.5800429821
Atomization energy at 298.15 K (kcal/mol): -1843.964061914
Atomization enthalpy at 298.15 K (kcal/mol): -1854.632969932
Atomization free energy at 298.15 K (kcal/mol): -1706.516373081