Molecule SMILES: CCOc1nc(no1)O
Rotational constants A, B, C (GHz): 6.76612, 0.84351, 0.75714
Dipole moment mu (Debye): 3.3407
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1447.5327
Zero-point vibrational energy (Hartree): 0.112257
Internal energy at 0 K (Hartree): -491.087936
Internal energy at 298.15 K (Hartree): -491.079603
Enthalpy at 298.15 K (Hartree): -491.078659
Free energy at 298.15 K (Hartree): -491.121691
Heat capacity at 298.15 K (cal/mol K): 29.563
Atomization energy at 0 K (kcal/mol): -1466.9597922591
Atomization energy at 298.15 K (kcal/mol): -1475.061560958
Atomization enthalpy at 298.15 K (kcal/mol): -1483.358484956
Atomization free energy at 298.15 K (kcal/mol): -1364.500122739