Molecule SMILES: CC1CN1CC1CN1
Rotational constants A, B, C (GHz): 4.95163, 1.1656, 1.0798
Dipole moment mu (Debye): 2.8185
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1169.788
Zero-point vibrational energy (Hartree): 0.177471
Internal energy at 0 K (Hartree): -345.122558
Internal energy at 298.15 K (Hartree): -345.114062
Enthalpy at 298.15 K (Hartree): -345.113118
Free energy at 298.15 K (Hartree): -345.156217
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1801.533158352
Atomization energy at 298.15 K (kcal/mol): -1813.976661822
Atomization enthalpy at 298.15 K (kcal/mol): -1825.239193354
Atomization free energy at 298.15 K (kcal/mol): -1668.795552073