Molecule SMILES: C1C2N1CCC21CC1
Rotational constants A, B, C (GHz): 3.90145, 1.90003, 1.60536
Dipole moment mu (Debye): 1.4827
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 871.5542
Zero-point vibrational energy (Hartree): 0.167972
Internal energy at 0 K (Hartree): -327.895642
Internal energy at 298.15 K (Hartree): -327.888884
Enthalpy at 298.15 K (Hartree): -327.88794
Free energy at 298.15 K (Hartree): -327.926227
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1808.088117366
Atomization energy at 298.15 K (kcal/mol): -1820.7343062431
Atomization enthalpy at 298.15 K (kcal/mol): -1831.40384177
Atomization free energy at 298.15 K (kcal/mol): -1680.415136226