Molecule SMILES: CC12CN3C(C13)C(=O)O2
Rotational constants A, B, C (GHz): 2.90126, 1.81864, 1.38489
Dipole moment mu (Debye): 4.058
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 937.5379
Zero-point vibrational energy (Hartree): 0.12509
Internal energy at 0 K (Hartree): -437.881511
Internal energy at 298.15 K (Hartree): -437.874564
Enthalpy at 298.15 K (Hartree): -437.87362
Free energy at 298.15 K (Hartree): -437.912614
Heat capacity at 298.15 K (cal/mol K): 27.704
Atomization energy at 0 K (kcal/mol): -1622.706271041
Atomization energy at 298.15 K (kcal/mol): -1632.5675749761
Atomization enthalpy at 298.15 K (kcal/mol): -1641.457494979
Atomization free energy at 298.15 K (kcal/mol): -1512.4610973581