Molecule SMILES: c1cncc2c1OCO2
Rotational constants A, B, C (GHz): 3.95027, 1.62304, 1.15904
Dipole moment mu (Debye): 2.6564
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 971.041
Zero-point vibrational energy (Hartree): 0.104298
Internal energy at 0 K (Hartree): -436.739271
Internal energy at 298.15 K (Hartree): -436.732818
Enthalpy at 298.15 K (Hartree): -436.731874
Free energy at 298.15 K (Hartree): -436.771213
Heat capacity at 298.15 K (cal/mol K): 24.229
Atomization energy at 0 K (kcal/mol): -1533.792010795
Atomization energy at 298.15 K (kcal/mol): -1542.186198688
Atomization enthalpy at 298.15 K (kcal/mol): -1549.890126681
Atomization free energy at 298.15 K (kcal/mol): -1437.4442789351