Molecule SMILES: N#CC12CN1CC=CC2
Rotational constants A, B, C (GHz): 3.35204, 1.37185, 1.15116
Dipole moment mu (Debye): 4.9302
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1076.0204
Zero-point vibrational energy (Hartree): 0.13774
Internal energy at 0 K (Hartree): -380.865842
Internal energy at 298.15 K (Hartree): -380.858249
Enthalpy at 298.15 K (Hartree): -380.857305
Free energy at 298.15 K (Hartree): -380.897901
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1737.278746788
Atomization energy at 298.15 K (kcal/mol): -1747.623860162
Atomization enthalpy at 298.15 K (kcal/mol): -1757.10677617
Atomization free energy at 298.15 K (kcal/mol): -1621.151931248