Molecule SMILES: O=CC12CNC1C(=O)O2
Rotational constants A, B, C (GHz): 3.16719, 1.40082, 1.12917
Dipole moment mu (Debye): 2.6383
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1034.7001
Zero-point vibrational energy (Hartree): 0.100262
Internal energy at 0 K (Hartree): -473.812548
Internal energy at 298.15 K (Hartree): -473.805029
Enthalpy at 298.15 K (Hartree): -473.804085
Free energy at 298.15 K (Hartree): -473.844939
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1443.0981350251
Atomization energy at 298.15 K (kcal/mol): -1450.822770815
Atomization enthalpy at 298.15 K (kcal/mol): -1458.526698808
Atomization free energy at 298.15 K (kcal/mol): -1346.776131034