Molecule SMILES: C1CC11C2CC3C2N13
Rotational constants A, B, C (GHz): 4.57593, 2.05379, 1.89334
Dipole moment mu (Debye): 1.6519
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 770.3012
Zero-point vibrational energy (Hartree): 0.143676
Internal energy at 0 K (Hartree): -326.638512
Internal energy at 298.15 K (Hartree): -326.632424
Enthalpy at 298.15 K (Hartree): -326.63148
Free energy at 298.15 K (Hartree): -326.668297
Heat capacity at 298.15 K (cal/mol K): 25.379
Atomization energy at 0 K (kcal/mol): -1647.07934811
Atomization energy at 298.15 K (kcal/mol): -1658.3688625291
Atomization enthalpy at 298.15 K (kcal/mol): -1667.852406046
Atomization free energy at 298.15 K (kcal/mol): -1532.2753215421