Molecule SMILES: NCC(N)(CCO)C#N
Rotational constants A, B, C (GHz): 2.56539, 0.96969, 0.84537
Dipole moment mu (Debye): 3.5787
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1441.8876
Zero-point vibrational energy (Hartree): 0.170368
Internal energy at 0 K (Hartree): -436.456803
Internal energy at 298.15 K (Hartree): -436.445999
Enthalpy at 298.15 K (Hartree): -436.445055
Free energy at 298.15 K (Hartree): -436.492626
Heat capacity at 298.15 K (cal/mol K): 38.709
Atomization energy at 0 K (kcal/mol): -1822.146829002
Atomization energy at 298.15 K (kcal/mol): -1833.141414191
Atomization enthalpy at 298.15 K (kcal/mol): -1844.403318214
Atomization free energy at 298.15 K (kcal/mol): -1687.761384089