Molecule SMILES: C1C2N1CC21CCC1
Rotational constants A, B, C (GHz): 4.60744, 1.64058, 1.54027
Dipole moment mu (Debye): 1.689
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 905.9383
Zero-point vibrational energy (Hartree): 0.167092
Internal energy at 0 K (Hartree): -327.866109
Internal energy at 298.15 K (Hartree): -327.859185
Enthalpy at 298.15 K (Hartree): -327.858241
Free energy at 298.15 K (Hartree): -327.897089
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1789.555894069
Atomization energy at 298.15 K (kcal/mol): -1802.0979164521
Atomization enthalpy at 298.15 K (kcal/mol): -1812.767451979
Atomization free energy at 298.15 K (kcal/mol): -1662.130778984