Molecule SMILES: CC(C)n1c(ccn1)N
Rotational constants A, B, C (GHz): 2.50274, 1.40142, 1.11367
Dipole moment mu (Debye): 2.9813
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1191.8591
Zero-point vibrational energy (Hartree): 0.172061
Internal energy at 0 K (Hartree): -399.356664
Internal energy at 298.15 K (Hartree): -399.347284
Enthalpy at 298.15 K (Hartree): -399.346339
Free energy at 298.15 K (Hartree): -399.391076
Heat capacity at 298.15 K (cal/mol K): 34.87
Atomization energy at 0 K (kcal/mol): -1895.984558014
Atomization energy at 298.15 K (kcal/mol): -1907.873343528
Atomization enthalpy at 298.15 K (kcal/mol): -1919.134620042
Atomization free energy at 298.15 K (kcal/mol): -1760.9697215741