Molecule SMILES: CN1C2CCC1C21CN1
Rotational constants A, B, C (GHz): 2.24921, 1.93465, 1.35959
Dipole moment mu (Debye): 1.4575
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1040.4614
Zero-point vibrational energy (Hartree): 0.184697
Internal energy at 0 K (Hartree): -383.205505
Internal energy at 298.15 K (Hartree): -383.197621
Enthalpy at 298.15 K (Hartree): -383.196677
Free energy at 298.15 K (Hartree): -383.237326
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1949.7350964271
Atomization energy at 298.15 K (kcal/mol): -1963.4518156581
Atomization enthalpy at 298.15 K (kcal/mol): -1975.306715686
Atomization free energy at 298.15 K (kcal/mol): -1806.717010201