Molecule SMILES: NC1=CC(=O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.99406, 1.41051, 1.03082
Dipole moment mu (Debye): 6.5426
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1122.1914
Zero-point vibrational energy (Hartree): 0.124522
Internal energy at 0 K (Hartree): -437.907756
Internal energy at 298.15 K (Hartree): -437.899705
Enthalpy at 298.15 K (Hartree): -437.898761
Free energy at 298.15 K (Hartree): -437.940361
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1639.1752447461
Atomization energy at 298.15 K (kcal/mol): -1648.343778745
Atomization enthalpy at 298.15 K (kcal/mol): -1657.233698748
Atomization free energy at 298.15 K (kcal/mol): -1529.872589581