Molecule SMILES: C1C2CC11CCN3C2C13
Rotational constants A, B, C (GHz): 3.04263, 2.04507, 1.69403
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 883.9766
Zero-point vibrational energy (Hartree): 0.173789
Internal energy at 0 K (Hartree): -365.874244
Internal energy at 298.15 K (Hartree): -365.867926
Enthalpy at 298.15 K (Hartree): -365.866982
Free energy at 298.15 K (Hartree): -365.904236
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1890.812628836
Atomization energy at 298.15 K (kcal/mol): -1904.6241019261
Atomization enthalpy at 298.15 K (kcal/mol): -1915.886005949
Atomization free energy at 298.15 K (kcal/mol): -1753.6404164541