Molecule SMILES: CCC12CCC1C2C#N
Rotational constants A, B, C (GHz): 2.30459, 1.37495, 1.09235
Dipole moment mu (Debye): 4.423
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1211.3374
Zero-point vibrational energy (Hartree): 0.171293
Internal energy at 0 K (Hartree): -366.011039
Internal energy at 298.15 K (Hartree): -366.002141
Enthalpy at 298.15 K (Hartree): -366.001197
Free energy at 298.15 K (Hartree): -366.04477
Heat capacity at 298.15 K (cal/mol K): 33.446
Atomization energy at 0 K (kcal/mol): -1976.652722491
Atomization energy at 298.15 K (kcal/mol): -1988.8452223611
Atomization enthalpy at 298.15 K (kcal/mol): -2000.107126384
Atomization free energy at 298.15 K (kcal/mol): -1841.8267662601