Molecule SMILES: C1C2N1CCC21CCC1
Rotational constants A, B, C (GHz): 3.38639, 1.32928, 1.20947
Dipole moment mu (Debye): 1.5229
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1135.891
Zero-point vibrational energy (Hartree): 0.197086
Internal energy at 0 K (Hartree): -367.186627
Internal energy at 298.15 K (Hartree): -367.178924
Enthalpy at 298.15 K (Hartree): -367.17798
Free energy at 298.15 K (Hartree): -367.218615
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -2086.493152869
Atomization energy at 298.15 K (kcal/mol): -2101.212631482
Atomization enthalpy at 298.15 K (kcal/mol): -2113.660527515
Atomization free energy at 298.15 K (kcal/mol): -1937.202486679