Molecule SMILES: C1CC11C2C3CC2N13
Rotational constants A, B, C (GHz): 6.05464, 1.74988, 1.66639
Dipole moment mu (Debye): 1.6335
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 825.9673
Zero-point vibrational energy (Hartree): 0.143131
Internal energy at 0 K (Hartree): -326.605349
Internal energy at 298.15 K (Hartree): -326.599218
Enthalpy at 298.15 K (Hartree): -326.598273
Free energy at 298.15 K (Hartree): -326.635214
Heat capacity at 298.15 K (cal/mol K): 25.371
Atomization energy at 0 K (kcal/mol): -1626.269267143
Atomization energy at 298.15 K (kcal/mol): -1637.5317986751
Atomization enthalpy at 298.15 K (kcal/mol): -1647.014714683
Atomization free energy at 298.15 K (kcal/mol): -1511.5154412951