Molecule SMILES: CCn1ccc(c1N)C
Rotational constants A, B, C (GHz): 2.91794, 1.24128, 0.94918
Dipole moment mu (Debye): 1.3735
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1316.2526
Zero-point vibrational energy (Hartree): 0.182668
Internal energy at 0 K (Hartree): -383.312068
Internal energy at 298.15 K (Hartree): -383.301915
Enthalpy at 298.15 K (Hartree): -383.300971
Free energy at 298.15 K (Hartree): -383.34782
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -2016.604337994
Atomization energy at 298.15 K (kcal/mol): -2028.8972393041
Atomization enthalpy at 298.15 K (kcal/mol): -2040.752139332
Atomization free energy at 298.15 K (kcal/mol): -1876.052989647