Molecule SMILES: CCC(OC)C(N)C#N
Rotational constants A, B, C (GHz): 2.13954, 1.23862, 0.83721
Dipole moment mu (Debye): 4.4981
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1408.959
Zero-point vibrational energy (Hartree): 0.180547
Internal energy at 0 K (Hartree): -420.403389
Internal energy at 298.15 K (Hartree): -420.392301
Enthalpy at 298.15 K (Hartree): -420.391357
Free energy at 298.15 K (Hartree): -420.439995
Heat capacity at 298.15 K (cal/mol K): 38.854
Atomization energy at 0 K (kcal/mol): -1937.2332346201
Atomization energy at 298.15 K (kcal/mol): -1948.938787506
Atomization enthalpy at 298.15 K (kcal/mol): -1960.7936875341
Atomization free energy at 298.15 K (kcal/mol): -1796.961755287