Molecule SMILES: C1C2N1CCCC21CC1
Rotational constants A, B, C (GHz): 2.68734, 1.57998, 1.20673
Dipole moment mu (Debye): 1.4024
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1117.3056
Zero-point vibrational energy (Hartree): 0.19691
Internal energy at 0 K (Hartree): -367.182883
Internal energy at 298.15 K (Hartree): -367.175037
Enthalpy at 298.15 K (Hartree): -367.174093
Free energy at 298.15 K (Hartree): -367.214939
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -2084.143759173
Atomization energy at 298.15 K (kcal/mol): -2098.773503999
Atomization enthalpy at 298.15 K (kcal/mol): -2111.221400032
Atomization free energy at 298.15 K (kcal/mol): -1934.895763595