Molecule SMILES: CC(CCO)NCC#N
Rotational constants A, B, C (GHz): 2.15236, 0.92834, 0.69273
Dipole moment mu (Debye): 6.0768
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1633.1114
Zero-point vibrational energy (Hartree): 0.181261
Internal energy at 0 K (Hartree): -420.401978
Internal energy at 298.15 K (Hartree): -420.39121
Enthalpy at 298.15 K (Hartree): -420.390265
Free energy at 298.15 K (Hartree): -420.438877
Heat capacity at 298.15 K (cal/mol K): 37.935
Atomization energy at 0 K (kcal/mol): -1936.347819421
Atomization energy at 298.15 K (kcal/mol): -1948.254175187
Atomization enthalpy at 298.15 K (kcal/mol): -1960.1084477061
Atomization free energy at 298.15 K (kcal/mol): -1796.260200225