Molecule SMILES: CN1C2CC3C2C13C#N
Rotational constants A, B, C (GHz): 2.89133, 1.63109, 1.26772
Dipole moment mu (Debye): 4.5602
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1010.8221
Zero-point vibrational energy (Hartree): 0.136725
Internal energy at 0 K (Hartree): -380.812246
Internal energy at 298.15 K (Hartree): -380.804712
Enthalpy at 298.15 K (Hartree): -380.803768
Free energy at 298.15 K (Hartree): -380.844094
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1703.6467744241
Atomization energy at 298.15 K (kcal/mol): -1714.0289108291
Atomization enthalpy at 298.15 K (kcal/mol): -1723.511826837
Atomization free energy at 298.15 K (kcal/mol): -1587.387554485