Molecule SMILES: Cc1c(con1)N2CC2
Rotational constants A, B, C (GHz): 2.92674, 1.43013, 1.01363
Dipole moment mu (Debye): 3.6342
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1152.4859
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -417.971098
Internal energy at 298.15 K (Hartree): -417.962999
Enthalpy at 298.15 K (Hartree): -417.962055
Free energy at 298.15 K (Hartree): -418.00419
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1666.651981329
Atomization energy at 298.15 K (kcal/mol): -1676.67894764
Atomization enthalpy at 298.15 K (kcal/mol): -1686.161863648
Atomization free energy at 298.15 K (kcal/mol): -1550.917358914