Molecule SMILES: CCc1c(c(c[nH]1)C)N
Rotational constants A, B, C (GHz): 2.88909, 1.18526, 0.90949
Dipole moment mu (Debye): 1.7607
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.1683
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1360.7597
Zero-point vibrational energy (Hartree): 0.182568
Internal energy at 0 K (Hartree): -383.315244
Internal energy at 298.15 K (Hartree): -383.304922
Enthalpy at 298.15 K (Hartree): -383.303978
Free energy at 298.15 K (Hartree): -383.350677
Heat capacity at 298.15 K (cal/mol K): 37.638
Atomization energy at 0 K (kcal/mol): -2018.597306578
Atomization energy at 298.15 K (kcal/mol): -2030.784158867
Atomization enthalpy at 298.15 K (kcal/mol): -2042.639058895
Atomization free energy at 298.15 K (kcal/mol): -1877.8457828601