Molecule SMILES: Cc1cc(on1)N2CC2
Rotational constants A, B, C (GHz): 5.10464, 1.0221, 0.89094
Dipole moment mu (Debye): 3.5445
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1307.8351
Zero-point vibrational energy (Hartree): 0.136145
Internal energy at 0 K (Hartree): -417.980467
Internal energy at 298.15 K (Hartree): -417.972285
Enthalpy at 298.15 K (Hartree): -417.971341
Free energy at 298.15 K (Hartree): -418.013913
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1672.53111315
Atomization energy at 298.15 K (kcal/mol): -1682.505996214
Atomization enthalpy at 298.15 K (kcal/mol): -1691.988912222
Atomization free energy at 298.15 K (kcal/mol): -1557.018628921