Molecule SMILES: O=CN1CC2CCN=C12
Rotational constants A, B, C (GHz): 3.5454, 1.29731, 0.99834
Dipole moment mu (Debye): 5.5206
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1161.5433
Zero-point vibrational energy (Hartree): 0.137697
Internal energy at 0 K (Hartree): -418.00686
Internal energy at 298.15 K (Hartree): -417.999279
Enthalpy at 298.15 K (Hartree): -417.998335
Free energy at 298.15 K (Hartree): -418.039328
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1689.0929581871
Atomization energy at 298.15 K (kcal/mol): -1699.44497416
Atomization enthalpy at 298.15 K (kcal/mol): -1708.927890168
Atomization free energy at 298.15 K (kcal/mol): -1572.966770156