Molecule SMILES: CCC(NCCO)C#N
Rotational constants A, B, C (GHz): 1.94318, 0.98141, 0.7383
Dipole moment mu (Debye): 5.2725
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1610.0708
Zero-point vibrational energy (Hartree): 0.18174
Internal energy at 0 K (Hartree): -420.407291
Internal energy at 298.15 K (Hartree): -420.396682
Enthalpy at 298.15 K (Hartree): -420.395737
Free energy at 298.15 K (Hartree): -420.444067
Heat capacity at 298.15 K (cal/mol K): 37.449
Atomization energy at 0 K (kcal/mol): -1939.681774738
Atomization energy at 298.15 K (kcal/mol): -1951.6879044351
Atomization enthalpy at 298.15 K (kcal/mol): -1963.542176954
Atomization free energy at 298.15 K (kcal/mol): -1799.5169719351