Molecule SMILES: CC1CCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.04936, 1.6942, 1.37109
Dipole moment mu (Debye): 4.1713
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1072.4268
Zero-point vibrational energy (Hartree): 0.173122
Internal energy at 0 K (Hartree): -366.03949
Internal energy at 298.15 K (Hartree): -366.031231
Enthalpy at 298.15 K (Hartree): -366.030287
Free energy at 298.15 K (Hartree): -366.072137
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1994.5059810501
Atomization energy at 298.15 K (kcal/mol): -2007.0994591711
Atomization enthalpy at 298.15 K (kcal/mol): -2018.361363194
Atomization free energy at 298.15 K (kcal/mol): -1858.9998050631