Molecule SMILES: CCC1NC(C#N)C1N
Rotational constants A, B, C (GHz): 3.22569, 0.98769, 0.87456
Dipole moment mu (Debye): 3.8208
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1393.4649
Zero-point vibrational energy (Hartree): 0.171808
Internal energy at 0 K (Hartree): -399.317808
Internal energy at 298.15 K (Hartree): -399.308195
Enthalpy at 298.15 K (Hartree): -399.307251
Free energy at 298.15 K (Hartree): -399.35264
Heat capacity at 298.15 K (cal/mol K): 35.25
Atomization energy at 0 K (kcal/mol): -1871.6020683101
Atomization energy at 298.15 K (kcal/mol): -1883.3446442271
Atomization enthalpy at 298.15 K (kcal/mol): -1894.60654825
Atomization free energy at 298.15 K (kcal/mol): -1736.8507856501