Molecule SMILES: OC1C2C3N2C(=O)C13O
Rotational constants A, B, C (GHz): 2.2178, 1.9265, 1.66378
Dipole moment mu (Debye): 3.699
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 878.2854
Zero-point vibrational energy (Hartree): 0.099774
Internal energy at 0 K (Hartree): -473.769612
Internal energy at 298.15 K (Hartree): -473.762093
Enthalpy at 298.15 K (Hartree): -473.761149
Free energy at 298.15 K (Hartree): -473.801391
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1416.155408601
Atomization energy at 298.15 K (kcal/mol): -1423.8800443911
Atomization enthalpy at 298.15 K (kcal/mol): -1431.583972384
Atomization free energy at 298.15 K (kcal/mol): -1319.449369102