Molecule SMILES: CNC1(CNC1C)C#N
Rotational constants A, B, C (GHz): 2.02602, 1.38001, 1.23023
Dipole moment mu (Debye): 3.6502
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1187.4902
Zero-point vibrational energy (Hartree): 0.170936
Internal energy at 0 K (Hartree): -399.307616
Internal energy at 298.15 K (Hartree): -399.297926
Enthalpy at 298.15 K (Hartree): -399.296982
Free energy at 298.15 K (Hartree): -399.341903
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -1865.206496582
Atomization energy at 298.15 K (kcal/mol): -1876.9007543061
Atomization enthalpy at 298.15 K (kcal/mol): -1888.162658329
Atomization free energy at 298.15 K (kcal/mol): -1730.113221517