Molecule SMILES: c1cc-2cnnoc2c1
Rotational constants A, B, C (GHz): 4.00119, 1.67965, 1.18303
Dipole moment mu (Debye): 2.9164
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1106
Electronic spatial extent r2 (Bohr^2): 938.8504
Zero-point vibrational energy (Hartree): 0.089786
Internal energy at 0 K (Hartree): -415.577706
Internal energy at 298.15 K (Hartree): -415.571266
Enthalpy at 298.15 K (Hartree): -415.570322
Free energy at 298.15 K (Hartree): -415.608323
Heat capacity at 298.15 K (cal/mol K): 25.344
Atomization energy at 0 K (kcal/mol): -1420.480200629
Atomization energy at 298.15 K (kcal/mol): -1427.993993395
Atomization enthalpy at 298.15 K (kcal/mol): -1435.104925383
Atomization free energy at 298.15 K (kcal/mol): -1329.934416983