Molecule SMILES: CCC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 4.14714, 1.30895, 1.23744
Dipole moment mu (Debye): 1.627
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1103.0439
Zero-point vibrational energy (Hartree): 0.172334
Internal energy at 0 K (Hartree): -365.922408
Internal energy at 298.15 K (Hartree): -365.914979
Enthalpy at 298.15 K (Hartree): -365.914035
Free energy at 298.15 K (Hartree): -365.954369
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1921.0359723121
Atomization energy at 298.15 K (kcal/mol): -1934.1502829031
Atomization enthalpy at 298.15 K (kcal/mol): -1945.412186926
Atomization free energy at 298.15 K (kcal/mol): -1785.0993251511