Molecule SMILES: Cn1ccc(c1)N2CC2
Rotational constants A, B, C (GHz): 4.54052, 1.03005, 0.87889
Dipole moment mu (Debye): 2.2566
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1344.4592
Zero-point vibrational energy (Hartree): 0.160201
Internal energy at 0 K (Hartree): -382.067133
Internal energy at 298.15 K (Hartree): -382.05846
Enthalpy at 298.15 K (Hartree): -382.057515
Free energy at 298.15 K (Hartree): -382.101512
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1863.248040993
Atomization energy at 298.15 K (kcal/mol): -1874.6925501351
Atomization enthalpy at 298.15 K (kcal/mol): -1885.360830644
Atomization free energy at 298.15 K (kcal/mol): -1735.2060845611