Molecule SMILES: CCn1cc(cc1C)N
Rotational constants A, B, C (GHz): 2.62515, 1.22561, 0.90312
Dipole moment mu (Debye): 1.7583
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1358.68
Zero-point vibrational energy (Hartree): 0.182705
Internal energy at 0 K (Hartree): -383.309798
Internal energy at 298.15 K (Hartree): -383.299793
Enthalpy at 298.15 K (Hartree): -383.298849
Free energy at 298.15 K (Hartree): -383.344798
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -2015.179892564
Atomization energy at 298.15 K (kcal/mol): -2027.5656652061
Atomization enthalpy at 298.15 K (kcal/mol): -2039.420565234
Atomization free energy at 298.15 K (kcal/mol): -1874.1566574491