Molecule SMILES: CCn1cc(c(n1)C)N
Rotational constants A, B, C (GHz): 3.13864, 1.10103, 0.88378
Dipole moment mu (Debye): 2.2664
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1384.356
Zero-point vibrational energy (Hartree): 0.171334
Internal energy at 0 K (Hartree): -399.357501
Internal energy at 298.15 K (Hartree): -399.347608
Enthalpy at 298.15 K (Hartree): -399.346664
Free energy at 298.15 K (Hartree): -399.39282
Heat capacity at 298.15 K (cal/mol K): 35.633
Atomization energy at 0 K (kcal/mol): -1896.509783047
Atomization energy at 298.15 K (kcal/mol): -1908.076656444
Atomization enthalpy at 298.15 K (kcal/mol): -1919.338560467
Atomization free energy at 298.15 K (kcal/mol): -1762.06409727