Molecule SMILES: CCC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.23444, 1.21697, 0.84145
Dipole moment mu (Debye): 5.1435
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.3166
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1344.1821
Zero-point vibrational energy (Hartree): 0.134168
Internal energy at 0 K (Hartree): -418.0294
Internal energy at 298.15 K (Hartree): -418.019386
Enthalpy at 298.15 K (Hartree): -418.018441
Free energy at 298.15 K (Hartree): -418.064864
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1703.2370110471
Atomization energy at 298.15 K (kcal/mol): -1712.0622976231
Atomization enthalpy at 298.15 K (kcal/mol): -1721.544586122
Atomization free energy at 298.15 K (kcal/mol): -1588.99083998