Molecule SMILES: CC12CN1C(=O)C2O
Rotational constants A, B, C (GHz): 3.07752, 2.04255, 1.56881
Dipole moment mu (Debye): 2.9617
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 843.6081
Zero-point vibrational energy (Hartree): 0.117387
Internal energy at 0 K (Hartree): -399.776583
Internal energy at 298.15 K (Hartree): -399.76877
Enthalpy at 298.15 K (Hartree): -399.767826
Free energy at 298.15 K (Hartree): -399.808557
Heat capacity at 298.15 K (cal/mol K): 28.487
Atomization energy at 0 K (kcal/mol): -1460.711057637
Atomization energy at 298.15 K (kcal/mol): -1469.1397585251
Atomization enthalpy at 298.15 K (kcal/mol): -1477.437310032
Atomization free energy at 298.15 K (kcal/mol): -1360.139562698