Molecule SMILES: Cc1nc2c(o1)OCO2
Rotational constants A, B, C (GHz): 5.03386, 1.30013, 1.0503
Dipole moment mu (Debye): 1.2982
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1079.2655
Zero-point vibrational energy (Hartree): 0.101304
Internal energy at 0 K (Hartree): -473.810839
Internal energy at 298.15 K (Hartree): -473.803409
Enthalpy at 298.15 K (Hartree): -473.802465
Free energy at 298.15 K (Hartree): -473.843029
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1442.0257221441
Atomization energy at 298.15 K (kcal/mol): -1449.806206235
Atomization enthalpy at 298.15 K (kcal/mol): -1457.510134228
Atomization free energy at 298.15 K (kcal/mol): -1345.577588844