Molecule SMILES: CC12CC3C1C1C2CN31
Rotational constants A, B, C (GHz): 3.0058, 1.90469, 1.72969
Dipole moment mu (Debye): 1.7036
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 905.0368
Zero-point vibrational energy (Hartree): 0.173454
Internal energy at 0 K (Hartree): -365.929604
Internal energy at 298.15 K (Hartree): -365.922997
Enthalpy at 298.15 K (Hartree): -365.922053
Free energy at 298.15 K (Hartree): -365.959994
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1925.551527076
Atomization energy at 298.15 K (kcal/mol): -1939.1816500651
Atomization enthalpy at 298.15 K (kcal/mol): -1950.443554088
Atomization free energy at 298.15 K (kcal/mol): -1788.6290632761