Molecule SMILES: CCC(N)C(NC)C#N
Rotational constants A, B, C (GHz): 2.33381, 1.04354, 0.76835
Dipole moment mu (Debye): 5.4673
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1544.7053
Zero-point vibrational energy (Hartree): 0.193398
Internal energy at 0 K (Hartree): -400.523347
Internal energy at 298.15 K (Hartree): -400.512241
Enthalpy at 298.15 K (Hartree): -400.511297
Free energy at 298.15 K (Hartree): -400.559795
Heat capacity at 298.15 K (cal/mol K): 39.621
Atomization energy at 0 K (kcal/mol): -2000.237020747
Atomization energy at 298.15 K (kcal/mol): -2012.8198312151
Atomization enthalpy at 298.15 K (kcal/mol): -2025.267727248
Atomization free energy at 298.15 K (kcal/mol): -1853.128830859