Molecule SMILES: CCc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 5.4399, 1.20254, 1.06553
Dipole moment mu (Debye): 1.7346
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1148.9617
Zero-point vibrational energy (Hartree): 0.155055
Internal energy at 0 K (Hartree): -344.022069
Internal energy at 298.15 K (Hartree): -344.01349
Enthalpy at 298.15 K (Hartree): -344.012545
Free energy at 298.15 K (Hartree): -344.055393
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1738.818026365
Atomization energy at 298.15 K (kcal/mol): -1749.4323411001
Atomization enthalpy at 298.15 K (kcal/mol): -1759.508253113
Atomization free energy at 298.15 K (kcal/mol): -1619.241166343