Molecule SMILES: C1C2N3CC22CCCC132
Rotational constants A, B, C (GHz): 2.92531, 1.82526, 1.68096
Dipole moment mu (Debye): 2.0348
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 926.2027
Zero-point vibrational energy (Hartree): 0.173322
Internal energy at 0 K (Hartree): -365.906631
Internal energy at 298.15 K (Hartree): -365.899736
Enthalpy at 298.15 K (Hartree): -365.898792
Free energy at 298.15 K (Hartree): -365.937689
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1911.135762819
Atomization energy at 298.15 K (kcal/mol): -1924.5851632161
Atomization enthalpy at 298.15 K (kcal/mol): -1935.847067239
Atomization free energy at 298.15 K (kcal/mol): -1774.632475031