Molecule SMILES: c1nc2c(o1)OCO2
Rotational constants A, B, C (GHz): 5.19241, 2.27658, 1.60571
Dipole moment mu (Debye): 1.6025
Isotropic polarizability alpha (Bohr^3): 51.59
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 705.6999
Zero-point vibrational energy (Hartree): 0.073847
Internal energy at 0 K (Hartree): -434.509703
Internal energy at 298.15 K (Hartree): -434.504034
Enthalpy at 298.15 K (Hartree): -434.50309
Free energy at 298.15 K (Hartree): -434.5396
Heat capacity at 298.15 K (cal/mol K): 20.761
Atomization energy at 0 K (kcal/mol): -1157.2508427821
Atomization energy at 298.15 K (kcal/mol): -1163.470084481
Atomization enthalpy at 298.15 K (kcal/mol): -1169.395651968
Atomization free energy at 298.15 K (kcal/mol): -1081.861911522