Molecule SMILES: CC(C)c1ccn(c1)C
Rotational constants A, B, C (GHz): 3.83142, 0.90652, 0.87665
Dipole moment mu (Debye): 2.0295
Isotropic polarizability alpha (Bohr^3): 90.9
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1486.1199
Zero-point vibrational energy (Hartree): 0.194113
Internal energy at 0 K (Hartree): -367.257984
Internal energy at 298.15 K (Hartree): -367.248059
Enthalpy at 298.15 K (Hartree): -367.247114
Free energy at 298.15 K (Hartree): -367.293255
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -2131.2703125821
Atomization energy at 298.15 K (kcal/mol): -2144.5954661971
Atomization enthalpy at 298.15 K (kcal/mol): -2157.042734721
Atomization free energy at 298.15 K (kcal/mol): -1984.0397584391