Molecule SMILES: c1c2c(on1)OCCC2
Rotational constants A, B, C (GHz): 3.51201, 1.59043, 1.13637
Dipole moment mu (Debye): 4.8691
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1023.651
Zero-point vibrational energy (Hartree): 0.127664
Internal energy at 0 K (Hartree): -437.892008
Internal energy at 298.15 K (Hartree): -437.885358
Enthalpy at 298.15 K (Hartree): -437.884414
Free energy at 298.15 K (Hartree): -437.923097
Heat capacity at 298.15 K (cal/mol K): 26.192
Atomization energy at 0 K (kcal/mol): -1629.2932330141
Atomization energy at 298.15 K (kcal/mol): -1639.340907122
Atomization enthalpy at 298.15 K (kcal/mol): -1648.230827125
Atomization free energy at 298.15 K (kcal/mol): -1519.0392742051