Molecule SMILES: CC1C2CCCC12C#N
Rotational constants A, B, C (GHz): 2.42302, 1.41578, 1.183
Dipole moment mu (Debye): 4.6071
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1149.8491
Zero-point vibrational energy (Hartree): 0.172664
Internal energy at 0 K (Hartree): -366.039252
Internal energy at 298.15 K (Hartree): -366.030523
Enthalpy at 298.15 K (Hartree): -366.029579
Free energy at 298.15 K (Hartree): -366.072733
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1994.356633908
Atomization energy at 298.15 K (kcal/mol): -2006.6551827991
Atomization enthalpy at 298.15 K (kcal/mol): -2017.917086822
Atomization free energy at 298.15 K (kcal/mol): -1859.3738004271