Molecule SMILES: C1N2C3CCCC=C1C23
Rotational constants A, B, C (GHz): 2.94525, 1.78743, 1.40443
Dipole moment mu (Debye): 1.8339
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 981.5083
Zero-point vibrational energy (Hartree): 0.174214
Internal energy at 0 K (Hartree): -365.94612
Internal energy at 298.15 K (Hartree): -365.939108
Enthalpy at 298.15 K (Hartree): -365.938163
Free energy at 298.15 K (Hartree): -365.977024
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1935.91546572
Atomization energy at 298.15 K (kcal/mol): -1949.291447564
Atomization enthalpy at 298.15 K (kcal/mol): -1960.552724078
Atomization free energy at 298.15 K (kcal/mol): -1799.315541546