Molecule SMILES: CN1C2C3C1CC23C#N
Rotational constants A, B, C (GHz): 3.64945, 1.26175, 1.2071
Dipole moment mu (Debye): 4.2128
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1077.8283
Zero-point vibrational energy (Hartree): 0.136919
Internal energy at 0 K (Hartree): -380.815678
Internal energy at 298.15 K (Hartree): -380.808162
Enthalpy at 298.15 K (Hartree): -380.807218
Free energy at 298.15 K (Hartree): -380.847545
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1705.800385312
Atomization energy at 298.15 K (kcal/mol): -1716.193816879
Atomization enthalpy at 298.15 K (kcal/mol): -1725.676732887
Atomization free energy at 298.15 K (kcal/mol): -1589.5530880441