Molecule SMILES: NC(CCO)C(N)C#N
Rotational constants A, B, C (GHz): 3.5183, 0.73298, 0.69217
Dipole moment mu (Debye): 1.9761
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1655.6863
Zero-point vibrational energy (Hartree): 0.17057
Internal energy at 0 K (Hartree): -436.457236
Internal energy at 298.15 K (Hartree): -436.446353
Enthalpy at 298.15 K (Hartree): -436.445409
Free energy at 298.15 K (Hartree): -436.493873
Heat capacity at 298.15 K (cal/mol K): 38.375
Atomization energy at 0 K (kcal/mol): -1822.4185403991
Atomization energy at 298.15 K (kcal/mol): -1833.363552377
Atomization enthalpy at 298.15 K (kcal/mol): -1844.6254564
Atomization free energy at 298.15 K (kcal/mol): -1688.543887812