Molecule SMILES: C1CC23C4C5N4C2CC135
Rotational constants A, B, C (GHz): 3.24038, 2.08057, 1.88152
Dipole moment mu (Debye): 2.035
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 823.2084
Zero-point vibrational energy (Hartree): 0.150091
Internal energy at 0 K (Hartree): -364.679686
Internal energy at 298.15 K (Hartree): -364.673657
Enthalpy at 298.15 K (Hartree): -364.672713
Free energy at 298.15 K (Hartree): -364.709558
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1769.068352728
Atomization energy at 298.15 K (kcal/mol): -1781.2840704311
Atomization enthalpy at 298.15 K (kcal/mol): -1791.359982444
Atomization free energy at 298.15 K (kcal/mol): -1645.1918010381