Molecule SMILES: CC12CN3C1C2C31CC1
Rotational constants A, B, C (GHz): 3.90532, 1.31781, 1.27711
Dipole moment mu (Debye): 1.7987
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1094.6317
Zero-point vibrational energy (Hartree): 0.171104
Internal energy at 0 K (Hartree): -365.923113
Internal energy at 298.15 K (Hartree): -365.915381
Enthalpy at 298.15 K (Hartree): -365.914437
Free energy at 298.15 K (Hartree): -365.954776
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1921.478366157
Atomization energy at 298.15 K (kcal/mol): -1934.4025415211
Atomization enthalpy at 298.15 K (kcal/mol): -1945.664445544
Atomization free energy at 298.15 K (kcal/mol): -1785.354721314