Molecule SMILES: Cc1ccc(o1)N2CC2
Rotational constants A, B, C (GHz): 3.74598, 1.16791, 0.96246
Dipole moment mu (Debye): 1.2564
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1251.8032
Zero-point vibrational energy (Hartree): 0.147744
Internal energy at 0 K (Hartree): -401.952765
Internal energy at 298.15 K (Hartree): -401.944466
Enthalpy at 298.15 K (Hartree): -401.943522
Free energy at 298.15 K (Hartree): -401.986291
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1803.7520301761
Atomization energy at 298.15 K (kcal/mol): -1814.54267494
Atomization enthalpy at 298.15 K (kcal/mol): -1824.618586953
Atomization free energy at 298.15 K (kcal/mol): -1681.9123727001