Molecule SMILES: C1CC11CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.41435, 1.5365, 1.44228
Dipole moment mu (Debye): 1.6618
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 998.2559
Zero-point vibrational energy (Hartree): 0.173843
Internal energy at 0 K (Hartree): -365.968623
Internal energy at 298.15 K (Hartree): -365.961684
Enthalpy at 298.15 K (Hartree): -365.960739
Free energy at 298.15 K (Hartree): -365.999717
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1950.036300747
Atomization energy at 298.15 K (kcal/mol): -1963.4580907481
Atomization enthalpy at 298.15 K (kcal/mol): -1974.719367262
Atomization free energy at 298.15 K (kcal/mol): -1813.555603283