Molecule SMILES: CCc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 3.04434, 1.82445, 1.24667
Dipole moment mu (Debye): 1.8164
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1005.0923
Zero-point vibrational energy (Hartree): 0.155104
Internal energy at 0 K (Hartree): -344.021258
Internal energy at 298.15 K (Hartree): -344.012715
Enthalpy at 298.15 K (Hartree): -344.011771
Free energy at 298.15 K (Hartree): -344.054579
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1738.309116566
Atomization energy at 298.15 K (kcal/mol): -1748.9460216251
Atomization enthalpy at 298.15 K (kcal/mol): -1759.022561147
Atomization free energy at 298.15 K (kcal/mol): -1618.730374017