Molecule SMILES: NC1=CC(=O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.26977, 1.71119, 1.25263
Dipole moment mu (Debye): 5.798
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1021.4149
Zero-point vibrational energy (Hartree): 0.124995
Internal energy at 0 K (Hartree): -437.90561
Internal energy at 298.15 K (Hartree): -437.897682
Enthalpy at 298.15 K (Hartree): -437.896738
Free energy at 298.15 K (Hartree): -437.937727
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1637.8286104321
Atomization energy at 298.15 K (kcal/mol): -1647.074328038
Atomization enthalpy at 298.15 K (kcal/mol): -1655.9642480411
Atomization free energy at 298.15 K (kcal/mol): -1528.219730875