Molecule SMILES: CC1CCC1C1CN1C
Rotational constants A, B, C (GHz): 2.93828, 1.07894, 0.87936
Dipole moment mu (Debye): 1.2884
Isotropic polarizability alpha (Bohr^3): 90.08
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1430.379
Zero-point vibrational energy (Hartree): 0.217243
Internal energy at 0 K (Hartree): -368.371007
Internal energy at 298.15 K (Hartree): -368.361259
Enthalpy at 298.15 K (Hartree): -368.360314
Free energy at 298.15 K (Hartree): -368.405904
Heat capacity at 298.15 K (cal/mol K): 36.932
Atomization energy at 0 K (kcal/mol): -2201.8506423751
Atomization energy at 298.15 K (kcal/mol): -2217.0639705711
Atomization enthalpy at 298.15 K (kcal/mol): -2230.697231105
Atomization free energy at 298.15 K (kcal/mol): -2041.0144380941