Molecule SMILES: CCC1C2C(O)CN12
Rotational constants A, B, C (GHz): 3.29936, 1.62987, 1.42522
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 974.6762
Zero-point vibrational energy (Hartree): 0.165685
Internal energy at 0 K (Hartree): -365.010872
Internal energy at 298.15 K (Hartree): -365.002765
Enthalpy at 298.15 K (Hartree): -365.00182
Free energy at 298.15 K (Hartree): -365.04322
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1743.7201266731
Atomization energy at 298.15 K (kcal/mol): -1755.5191784001
Atomization enthalpy at 298.15 K (kcal/mol): -1766.188086418
Atomization free energy at 298.15 K (kcal/mol): -1616.8974202281