Molecule SMILES: CC1CC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.44203, 1.37346, 1.05964
Dipole moment mu (Debye): 5.1185
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1191.048
Zero-point vibrational energy (Hartree): 0.159699
Internal energy at 0 K (Hartree): -382.053513
Internal energy at 298.15 K (Hartree): -382.044777
Enthalpy at 298.15 K (Hartree): -382.043833
Free energy at 298.15 K (Hartree): -382.087073
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1854.701368413
Atomization energy at 298.15 K (kcal/mol): -1866.1063444881
Atomization enthalpy at 298.15 K (kcal/mol): -1876.775252506
Atomization free energy at 298.15 K (kcal/mol): -1726.14548211