Molecule SMILES: c1cc2c(nc1)ocn2
Rotational constants A, B, C (GHz): 4.04915, 1.77317, 1.23316
Dipole moment mu (Debye): 1.1517
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 909.509
Zero-point vibrational energy (Hartree): 0.094233
Internal energy at 0 K (Hartree): -415.695058
Internal energy at 298.15 K (Hartree): -415.689495
Enthalpy at 298.15 K (Hartree): -415.688551
Free energy at 298.15 K (Hartree): -415.724944
Heat capacity at 298.15 K (cal/mol K): 22.331
Atomization energy at 0 K (kcal/mol): -1494.119636797
Atomization energy at 298.15 K (kcal/mol): -1502.1837549561
Atomization enthalpy at 298.15 K (kcal/mol): -1509.294686944
Atomization free energy at 298.15 K (kcal/mol): -1403.115144072