Molecule SMILES: NCC(OCCO)C#N
Rotational constants A, B, C (GHz): 1.92318, 1.05194, 0.76827
Dipole moment mu (Debye): 3.8877
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1515.0796
Zero-point vibrational energy (Hartree): 0.158175
Internal energy at 0 K (Hartree): -456.329855
Internal energy at 298.15 K (Hartree): -456.319422
Enthalpy at 298.15 K (Hartree): -456.318478
Free energy at 298.15 K (Hartree): -456.366534
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -1754.7567549651
Atomization energy at 298.15 K (kcal/mol): -1765.095593249
Atomization enthalpy at 298.15 K (kcal/mol): -1775.764501267
Atomization free energy at 298.15 K (kcal/mol): -1627.646021889