Molecule SMILES: CCc1cc(c([nH]1)C)N
Rotational constants A, B, C (GHz): 3.1077, 1.03588, 0.83137
Dipole moment mu (Debye): 1.4407
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1463.9542
Zero-point vibrational energy (Hartree): 0.182507
Internal energy at 0 K (Hartree): -383.316869
Internal energy at 298.15 K (Hartree): -383.306446
Enthalpy at 298.15 K (Hartree): -383.305502
Free energy at 298.15 K (Hartree): -383.352972
Heat capacity at 298.15 K (cal/mol K): 37.499
Atomization energy at 0 K (kcal/mol): -2019.617008703
Atomization energy at 298.15 K (kcal/mol): -2031.7404825831
Atomization enthalpy at 298.15 K (kcal/mol): -2043.595382611
Atomization free energy at 298.15 K (kcal/mol): -1879.2859160151