Molecule SMILES: C1C2(CN1C=O)CO2
Rotational constants A, B, C (GHz): 6.8534, 1.17146, 1.09191
Dipole moment mu (Debye): 3.598
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1051.4964
Zero-point vibrational energy (Hartree): 0.118253
Internal energy at 0 K (Hartree): -399.777699
Internal energy at 298.15 K (Hartree): -399.770271
Enthalpy at 298.15 K (Hartree): -399.769327
Free energy at 298.15 K (Hartree): -399.810333
Heat capacity at 298.15 K (cal/mol K): 26.308
Atomization energy at 0 K (kcal/mol): -1461.411357681
Atomization energy at 298.15 K (kcal/mol): -1470.081649534
Atomization enthalpy at 298.15 K (kcal/mol): -1478.379201041
Atomization free energy at 298.15 K (kcal/mol): -1361.254018682