Molecule SMILES: C1c2c(n[nH]n2)OCO1
Rotational constants A, B, C (GHz): 3.72101, 1.65824, 1.18415
Dipole moment mu (Debye): 1.5513
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 952.0952
Zero-point vibrational energy (Hartree): 0.105224
Internal energy at 0 K (Hartree): -469.997637
Internal energy at 298.15 K (Hartree): -469.991261
Enthalpy at 298.15 K (Hartree): -469.990316
Free energy at 298.15 K (Hartree): -470.028482
Heat capacity at 298.15 K (cal/mol K): 24.53
Atomization energy at 0 K (kcal/mol): -1398.368038487
Atomization energy at 298.15 K (kcal/mol): -1406.809289555
Atomization enthalpy at 298.15 K (kcal/mol): -1414.5125900391
Atomization free energy at 298.15 K (kcal/mol): -1300.715715416