Molecule SMILES: C1CC11CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.54852, 1.54721, 1.40152
Dipole moment mu (Debye): 1.4267
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 999.1975
Zero-point vibrational energy (Hartree): 0.17373
Internal energy at 0 K (Hartree): -365.960968
Internal energy at 298.15 K (Hartree): -365.95408
Enthalpy at 298.15 K (Hartree): -365.953136
Free energy at 298.15 K (Hartree): -365.991955
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1945.232719352
Atomization energy at 298.15 K (kcal/mol): -1958.686512312
Atomization enthalpy at 298.15 K (kcal/mol): -1969.948416335
Atomization free energy at 298.15 K (kcal/mol): -1808.6848784251