Molecule SMILES: C1C2(CN1CC#N)CO2
Rotational constants A, B, C (GHz): 5.37999, 0.82312, 0.76911
Dipole moment mu (Debye): 4.6989
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1440.3345
Zero-point vibrational energy (Hartree): 0.135071
Internal energy at 0 K (Hartree): -417.96
Internal energy at 298.15 K (Hartree): -417.951583
Enthalpy at 298.15 K (Hartree): -417.950639
Free energy at 298.15 K (Hartree): -417.993843
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1659.687886447
Atomization energy at 298.15 K (kcal/mol): -1669.5153048961
Atomization enthalpy at 298.15 K (kcal/mol): -1678.998220904
Atomization free energy at 298.15 K (kcal/mol): -1544.424523291