Molecule SMILES: Cc1cc(no1)N2CC2
Rotational constants A, B, C (GHz): 5.31932, 1.00474, 0.887
Dipole moment mu (Debye): 2.7795
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1313.9977
Zero-point vibrational energy (Hartree): 0.136135
Internal energy at 0 K (Hartree): -417.980553
Internal energy at 298.15 K (Hartree): -417.972355
Enthalpy at 298.15 K (Hartree): -417.971411
Free energy at 298.15 K (Hartree): -418.013998
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1672.585078924
Atomization energy at 298.15 K (kcal/mol): -1682.549921844
Atomization enthalpy at 298.15 K (kcal/mol): -1692.032837852
Atomization free energy at 298.15 K (kcal/mol): -1557.0719671861