Molecule SMILES: CC1=CCC2(C)NC12
Rotational constants A, B, C (GHz): 4.07409, 1.65898, 1.39246
Dipole moment mu (Debye): 1.5528
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 971.8522
Zero-point vibrational energy (Hartree): 0.165788
Internal energy at 0 K (Hartree): -327.923867
Internal energy at 298.15 K (Hartree): -327.916034
Enthalpy at 298.15 K (Hartree): -327.91509
Free energy at 298.15 K (Hartree): -327.955429
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1825.799558891
Atomization energy at 298.15 K (kcal/mol): -1837.7711755931
Atomization enthalpy at 298.15 K (kcal/mol): -1848.44071112
Atomization free energy at 298.15 K (kcal/mol): -1698.739654044