Molecule SMILES: NCC1(CN=CN1)C#N
Rotational constants A, B, C (GHz): 2.33173, 1.48688, 1.1973
Dipole moment mu (Debye): 4.3444
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1091.8038
Zero-point vibrational energy (Hartree): 0.137968
Internal energy at 0 K (Hartree): -414.198684
Internal energy at 298.15 K (Hartree): -414.18998
Enthalpy at 298.15 K (Hartree): -414.189035
Free energy at 298.15 K (Hartree): -414.232305
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1648.589134764
Atomization energy at 298.15 K (kcal/mol): -1658.235830621
Atomization enthalpy at 298.15 K (kcal/mol): -1667.71811912
Atomization free energy at 298.15 K (kcal/mol): -1532.826274444