Molecule SMILES: C(CCO)CNCC#N
Rotational constants A, B, C (GHz): 10.49076, 0.38993, 0.38071
Dipole moment mu (Debye): 3.9056
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 2709.9522
Zero-point vibrational energy (Hartree): 0.181498
Internal energy at 0 K (Hartree): -420.401554
Internal energy at 298.15 K (Hartree): -420.390577
Enthalpy at 298.15 K (Hartree): -420.389633
Free energy at 298.15 K (Hartree): -420.43923
Heat capacity at 298.15 K (cal/mol K): 37.272
Atomization energy at 0 K (kcal/mol): -1936.081755605
Atomization energy at 298.15 K (kcal/mol): -1947.85696199
Atomization enthalpy at 298.15 K (kcal/mol): -1959.711862018
Atomization free energy at 298.15 K (kcal/mol): -1796.481710902