Molecule SMILES: CCc1cc([nH]c1N)C
Rotational constants A, B, C (GHz): 2.47112, 1.20033, 0.8627
Dipole moment mu (Debye): 0.9805
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1416.1521
Zero-point vibrational energy (Hartree): 0.182606
Internal energy at 0 K (Hartree): -383.318716
Internal energy at 298.15 K (Hartree): -383.30836
Enthalpy at 298.15 K (Hartree): -383.307416
Free energy at 298.15 K (Hartree): -383.354861
Heat capacity at 298.15 K (cal/mol K): 37.26
Atomization energy at 0 K (kcal/mol): -2020.776017826
Atomization energy at 298.15 K (kcal/mol): -2032.941534809
Atomization enthalpy at 298.15 K (kcal/mol): -2044.796434837
Atomization free energy at 298.15 K (kcal/mol): -1880.4712805161