Molecule SMILES: CC1C2C3CN1C23C#N
Rotational constants A, B, C (GHz): 3.87864, 1.26072, 1.17349
Dipole moment mu (Debye): 5.0143
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1089.2643
Zero-point vibrational energy (Hartree): 0.13719
Internal energy at 0 K (Hartree): -380.811289
Internal energy at 298.15 K (Hartree): -380.803752
Enthalpy at 298.15 K (Hartree): -380.802808
Free energy at 298.15 K (Hartree): -380.843244
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1703.046248311
Atomization energy at 298.15 K (kcal/mol): -1713.426502189
Atomization enthalpy at 298.15 K (kcal/mol): -1722.909418197
Atomization free energy at 298.15 K (kcal/mol): -1586.8541718351