Molecule SMILES: c1ccc(cc1)N2CC2
Rotational constants A, B, C (GHz): 4.25106, 1.19193, 0.96957
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1210.9938
Zero-point vibrational energy (Hartree): 0.150453
Internal energy at 0 K (Hartree): -364.849537
Internal energy at 298.15 K (Hartree): -364.842189
Enthalpy at 298.15 K (Hartree): -364.841245
Free energy at 298.15 K (Hartree): -364.88167
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1875.651383887
Atomization energy at 298.15 K (kcal/mol): -1887.0394172191
Atomization enthalpy at 298.15 K (kcal/mol): -1897.115329232
Atomization free energy at 298.15 K (kcal/mol): -1753.193630046