Molecule SMILES: CCC12CC3C(C=C1)N23
Rotational constants A, B, C (GHz): 3.3393, 1.47996, 1.28353
Dipole moment mu (Debye): 1.5404
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1066.2873
Zero-point vibrational energy (Hartree): 0.17221
Internal energy at 0 K (Hartree): -365.979394
Internal energy at 298.15 K (Hartree): -365.971708
Enthalpy at 298.15 K (Hartree): -365.970764
Free energy at 298.15 K (Hartree): -366.011322
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1956.7952001861
Atomization energy at 298.15 K (kcal/mol): -1969.7482409641
Atomization enthalpy at 298.15 K (kcal/mol): -1981.010144987
Atomization free energy at 298.15 K (kcal/mol): -1820.8378452281