Molecule SMILES: C1Cc2c(onn2)OC1
Rotational constants A, B, C (GHz): 3.48454, 1.62912, 1.1531
Dipole moment mu (Debye): 5.2576
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 995.7787
Zero-point vibrational energy (Hartree): 0.114574
Internal energy at 0 K (Hartree): -453.935119
Internal energy at 298.15 K (Hartree): -453.9283
Enthalpy at 298.15 K (Hartree): -453.927356
Free energy at 298.15 K (Hartree): -453.966326
Heat capacity at 298.15 K (cal/mol K): 26.288
Atomization energy at 0 K (kcal/mol): -1507.741602169
Atomization energy at 298.15 K (kcal/mol): -1516.7940470031
Atomization enthalpy at 298.15 K (kcal/mol): -1525.090971001
Atomization free energy at 298.15 K (kcal/mol): -1403.9390633891