Molecule SMILES: CC12C3CC4CC1N4C23
Rotational constants A, B, C (GHz): 2.97391, 1.86044, 1.6055
Dipole moment mu (Debye): 1.6605
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 939.0709
Zero-point vibrational energy (Hartree): 0.173992
Internal energy at 0 K (Hartree): -365.96762
Internal energy at 298.15 K (Hartree): -365.9608
Enthalpy at 298.15 K (Hartree): -365.959856
Free energy at 298.15 K (Hartree): -365.998332
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1949.4069092201
Atomization energy at 298.15 K (kcal/mol): -1962.9033727921
Atomization enthalpy at 298.15 K (kcal/mol): -1974.165276815
Atomization free energy at 298.15 K (kcal/mol): -1812.6865033181