Molecule SMILES: C1c2c(onn2)OCO1
Rotational constants A, B, C (GHz): 3.70448, 1.64982, 1.17834
Dipole moment mu (Debye): 4.011
Isotropic polarizability alpha (Bohr^3): 60.26
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 941.9511
Zero-point vibrational energy (Hartree): 0.090563
Internal energy at 0 K (Hartree): -489.849817
Internal energy at 298.15 K (Hartree): -489.843213
Enthalpy at 298.15 K (Hartree): -489.842269
Free energy at 298.15 K (Hartree): -489.880934
Heat capacity at 298.15 K (cal/mol K): 24.709
Atomization energy at 0 K (kcal/mol): -1317.880596602
Atomization energy at 298.15 K (kcal/mol): -1325.290222874
Atomization enthalpy at 298.15 K (kcal/mol): -1332.4011548621
Atomization free energy at 298.15 K (kcal/mol): -1227.1365201121