Molecule SMILES: CC1CC=C(C)C11CN1
Rotational constants A, B, C (GHz): 2.25013, 1.70856, 1.08624
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1189.6504
Zero-point vibrational energy (Hartree): 0.1948
Internal energy at 0 K (Hartree): -367.212162
Internal energy at 298.15 K (Hartree): -367.203131
Enthalpy at 298.15 K (Hartree): -367.202187
Free energy at 298.15 K (Hartree): -367.245521
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -2102.516595184
Atomization energy at 298.15 K (kcal/mol): -2116.4027418451
Atomization enthalpy at 298.15 K (kcal/mol): -2128.850637878
Atomization free energy at 298.15 K (kcal/mol): -1954.0862438331