Molecule SMILES: CC12CCC1C2CC#N
Rotational constants A, B, C (GHz): 3.20456, 1.03692, 0.92229
Dipole moment mu (Debye): 4.4049
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1335.3912
Zero-point vibrational energy (Hartree): 0.171204
Internal energy at 0 K (Hartree): -366.006645
Internal energy at 298.15 K (Hartree): -365.997765
Enthalpy at 298.15 K (Hartree): -365.996821
Free energy at 298.15 K (Hartree): -366.040634
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1973.8954479451
Atomization energy at 298.15 K (kcal/mol): -1986.0992429771
Atomization enthalpy at 298.15 K (kcal/mol): -1997.361147
Atomization free energy at 298.15 K (kcal/mol): -1839.2313890361