Molecule SMILES: CCc1conn1
Rotational constants A, B, C (GHz): 7.43139, 1.92579, 1.55888
Dipole moment mu (Debye): 3.8266
Isotropic polarizability alpha (Bohr^3): 54.89
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 757.6439
Zero-point vibrational energy (Hartree): 0.101698
Internal energy at 0 K (Hartree): -340.620294
Internal energy at 298.15 K (Hartree): -340.613864
Enthalpy at 298.15 K (Hartree): -340.61292
Free energy at 298.15 K (Hartree): -340.651413
Heat capacity at 298.15 K (cal/mol K): 22.581
Atomization energy at 0 K (kcal/mol): -1254.558035903
Atomization energy at 298.15 K (kcal/mol): -1262.076848741
Atomization enthalpy at 298.15 K (kcal/mol): -1269.189035747
Atomization free energy at 298.15 K (kcal/mol): -1169.210536813