Molecule SMILES: c1c(c(on1)N)C2CC2
Rotational constants A, B, C (GHz): 3.01547, 1.35172, 0.98497
Dipole moment mu (Debye): 3.9778
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1175.3138
Zero-point vibrational energy (Hartree): 0.137233
Internal energy at 0 K (Hartree): -417.990684
Internal energy at 298.15 K (Hartree): -417.982615
Enthalpy at 298.15 K (Hartree): -417.981671
Free energy at 298.15 K (Hartree): -418.023871
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1678.942372603
Atomization energy at 298.15 K (kcal/mol): -1688.988164184
Atomization enthalpy at 298.15 K (kcal/mol): -1698.471080192
Atomization free energy at 298.15 K (kcal/mol): -1563.267363543